Fmoc-(2s,3as,7as)-octahydro-1h-indole-2-carboxylic acid - ≥95% , CAS No.130309-37-4

CAS: 130309-37-4 Cat. No.: F181065 Molecular Weight: 391.5 EC Number: 857-378-2

GRADE & PURITY ≥95%

Synonyms

AKOS016002009 | Fmoc-(2S,3aS,7aS)-Octahydro-1H-indole-2-carboxylic acid | EN300-624015 | (2S,3aS,7aS)-1-(9H-fluoren-9-ylmethoxycarbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid | DTXSID90373275 | AKOS015837340 | Fmoc-Oic-OH | SCHEMBL22636129 |

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

AKOS016002009 | Fmoc-(2S, 3aS, 7aS)-Octahydro-1H-indole-2-carboxylic acid | EN300-624015 | (2S, 3aS, 7aS)-1-(9H-fluoren-9-ylmethoxycarbonyl)-2, 3, 3a, 4, 5, 6, 7, 7a-octahydroindole-2-carboxylic acid | DTXSID90373275 | AKOS015837340 | Fmoc-Oic-OH | SCHEMBL22636129 |

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1CCC2C(C1)CC(N2C(=O)OCC3C4=CC=CC=C4C5=CC=CC=C35)C(=O)O
• IUPAC Name: (2S,3aS,7aS)-1-(9H-fluoren-9-ylmethoxycarbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
• InChIKey: JBZXLQHJZHITMW-RXYZOABWSA-N
• INCHI: 1S/C24H25NO4/c26-23(27)22-13-15-7-1-6-12-21(15)25(22)24(28)29-14-20-18-10-4-2-8-16(18)17-9-3-5-11-19(17)20/h2-5,8-11,15,20-22H,1,6-7,12-14H2,(H,26,27)/t15-,21-,22-/m0/s1
• Isomeric SMILES: C1CC[C@H]2[C@@H](C1)C[C@H](N2C(=O)OCC3C4=CC=CC=C4C5=CC=CC=C35)C(=O)O
• Molecular Weight: 391.5
• Reaxy-Rn: 10716122
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=10716122&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Fluorenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Fluorenes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Fluorenes
• Alternative Parents: Alpha amino acids and derivatives Indoles and derivatives Pyrrolidine carboxylic acids Carbamate esters Organic carbonic acids and derivatives Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Fluorene - Alpha-amino acid or derivatives - Indole or derivatives - Pyrrolidine carboxylic acid - Pyrrolidine carboxylic acid or derivatives - Pyrrolidine - Carbamic acid ester - Carbonic acid derivative - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Azacycle - Organoheterocyclic compound - Organic oxide - Carbonyl group - Organopnictogen compound - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as fluorenes. These are compounds containing a fluorene moiety, which consists of two benzene rings connected through either a cyclopentane, cyclopentene, or cyclopenta-1,3-diene.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Molecular Weight: 391.500 g/mol
• XLogP3: 4.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 391.178 Da
• Monoisotopic Mass: 391.178 Da
• Topological Polar Surface Area: 66.800 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 614.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 3
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1