Taxonomic Classification

Taxonomy Tree

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Class	Azepanes
Subclass	Not available
Intermediate Tree Nodes	Not available
Direct Parent	Azepanes
Alternative Parents	Carbamate esters Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
Molecular Framework	Aliphatic heteromonocyclic compounds
Substituents	Azepane - Carbamic acid ester - Azacycle - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Carbonyl group - Aliphatic heteromonocyclic compound
Description	This compound belongs to the class of organic compounds known as azepanes. These are organic compounds containing a saturated seven member heterocycle, with one nitrogen atom.
External Descriptors	Not available
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

3D Structure

Certificates（CoA,COO,BSE/TSE and Analysis Chart)

C of A & Other Certificates(BSE/TSE, COO):

Analytical Chart:

Chemical and Physical Properties

Molecular Weight	243.300 g/mol
XLogP3	1.500
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
Exact Mass	243.147 Da
Monoisotopic Mass	243.147 Da
Topological Polar Surface Area	66.800 Å²
Heavy Atom Count	17
Formal Charge	0
Complexity	295.000
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
The total count of all stereochemical bonds	0
Covalently-Bonded Unit Count	1

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Canonical Smiles	CC(C)(C)OC(=O)N1CCCCC(C1)C(=O)O
IUPAC Name	1-[(2-methylpropan-2-yl)oxycarbonyl]azepane-3-carboxylic acid
InChIKey	BSWHWMPKCSLEMJ-UHFFFAOYSA-N
INCHI	1S/C12H21NO4/c1-12(2,3)17-11(16)13-7-5-4-6-9(8-13)10(14)15/h9H,4-8H2,1-3H3,(H,14,15)
Isomeric SMILES	CC(C)(C)OC(=O)N1CCCCC(C1)C(=O)O
PubChem CID	53699422
Molecular Weight	243.3

1-tert-butoxycarbonylazepane-3-carboxylic acid - ≥97% , CAS No.1252867-16-5

Specifications