benzyl 4-azido-5-oxoazepane-1-carboxylate

C14H16N4O3 — CID 86658408

IUPACbenzyl 4-azido-5-oxoazepane-1-carboxylate
SMILES[N-]=[N+]=NC1CCN(C(=O)OCc2ccccc2)CCC1=O
InChIInChI=1S/C14H16N4O3/c15-17-16-12-6-8-18(9-7-13(12)19)14(20)21-10-11-4-2-1-3-5-11/h1-5,12H,6-10H2
InChIKeyDORPLOGEUWAZIK-UHFFFAOYSA-N
MW288.31 g/mol
LogP2.67
Rot. Bonds3

About benzyl 4-azido-5-oxoazepane-1-carboxylate

benzyl 4-azido-5-oxoazepane-1-carboxylate (PubChem CID 86658408) has the molecular formula C14H16N4O3 and a molecular weight of 288.31 g/mol. Its IUPAC name is benzyl 4-azido-5-oxoazepane-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-azido-5-oxoazepane-1-carboxylate
PubChem CID86658408
Molecular FormulaC14H16N4O3
Molecular Weight288.31 g/mol
Exact Mass288.12
IUPAC Namebenzyl 4-azido-5-oxoazepane-1-carboxylate
SMILES[N-]=[N+]=NC1CCN(C(=O)OCc2ccccc2)CCC1=O
InChIInChI=1S/C14H16N4O3/c15-17-16-12-6-8-18(9-7-13(12)19)14(20)21-10-11-4-2-1-3-5-11/h1-5,12H,6-10H2
InChIKeyDORPLOGEUWAZIK-UHFFFAOYSA-N
XLogP2.67
TPSA95.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

benzyl (4S,5R)-4-azido-5-hydroxyazepane-1-carboxylate
CID 124635222
benzyl 3-azido-4-hydroxypiperidine-1-carboxylate
CID 59455704
benzyl (3R,4R)-4-azido-3-methylpiperidine-1-carboxylate
CID 59382935
benzyl 4,5-dihydroxyazepane-1-carboxylate
CID 77454626
benzyl (4S)-3-azido-4-hydroxyazepane-1-carboxylate
CID 134546108
benzyl (3S,4S)-3-azido-4-hydroxyazepane-1-carboxylate
CID 121288216
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl (3R,4S)-3-azido-4-hydroxypyrrolidine-1-carboxylate
CID 15965761
benzyl 4-bromopiperidine-1-carboxylate
CID 2776275
4-oxo-1-phenylmethoxycarbonylpiperidine-3-carboxylic acid
CID 53249825
benzyl (3S)-3-cyano-4-oxopiperidine-1-carboxylate
CID 86312007
benzyl 4-fluoro-5-oxoazocane-1-carboxylate
CID 122547365

Frequently Asked Questions

What is the IUPAC name of benzyl 4-azido-5-oxoazepane-1-carboxylate?
The IUPAC name of benzyl 4-azido-5-oxoazepane-1-carboxylate (CID 86658408) is benzyl 4-azido-5-oxoazepane-1-carboxylate.
What is the SMILES notation for benzyl 4-azido-5-oxoazepane-1-carboxylate?
The canonical SMILES for benzyl 4-azido-5-oxoazepane-1-carboxylate is [N-]=[N+]=NC1CCN(C(=O)OCc2ccccc2)CCC1=O.
What is the InChIKey of benzyl 4-azido-5-oxoazepane-1-carboxylate?
The InChIKey is DORPLOGEUWAZIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O3/c15-17-16-12-6-8-18(9-7-13(12)19)14(20)21-10-11-4-2-1-3-5-11/h1-5,12H,6-10H2.
What are the key properties of benzyl 4-azido-5-oxoazepane-1-carboxylate?
benzyl 4-azido-5-oxoazepane-1-carboxylate has a molecular weight of 288.31 g/mol, XLogP of 2.67, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-azido-5-oxoazepane-1-carboxylate is sourced from PubChem (CID 86658408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).