ethyl (3S)-3-benzyl-2-oxoazepane-1-carboxylate

C16H21NO3 — CID 91438276

IUPACethyl (3S)-3-benzyl-2-oxoazepane-1-carboxylate
SMILESCCOC(=O)N1CCCC[C@@H](Cc2ccccc2)C1=O
InChIInChI=1S/C16H21NO3/c1-2-20-16(19)17-11-7-6-10-14(15(17)18)12-13-8-4-3-5-9-13/h3-5,8-9,14H,2,6-7,10-12H2,1H3/t14-/m0/s1
InChIKeyKCGXLONTPZOCQV-AWEZNQCLSA-N
MW275.35 g/mol
LogP3.01
Rot. Bonds3

About ethyl (3S)-3-benzyl-2-oxoazepane-1-carboxylate

ethyl (3S)-3-benzyl-2-oxoazepane-1-carboxylate (PubChem CID 91438276) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is ethyl (3S)-3-benzyl-2-oxoazepane-1-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-3-benzyl-2-oxoazepane-1-carboxylate
PubChem CID91438276
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Nameethyl (3S)-3-benzyl-2-oxoazepane-1-carboxylate
SMILESCCOC(=O)N1CCCC[C@@H](Cc2ccccc2)C1=O
InChIInChI=1S/C16H21NO3/c1-2-20-16(19)17-11-7-6-10-14(15(17)18)12-13-8-4-3-5-9-13/h3-5,8-9,14H,2,6-7,10-12H2,1H3/t14-/m0/s1
InChIKeyKCGXLONTPZOCQV-AWEZNQCLSA-N
XLogP3.01
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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1-O-benzyl 3-O-methyl 2-oxopiperidine-1,3-dicarboxylate
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ethyl 4-benzylpiperidine-1-carboxylate
CID 3561633
(3S)-2-oxo-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
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CID 87870068
ethyl 4-(4-benzylpiperidine-1-carbonyl)piperidine-1-carboxylate
CID 113005741
ethyl 2-phenylmethoxyazepane-1-carboxylate
CID 141418493
ethyl 2-phenylpiperidine-1-carboxylate
CID 12791774
(3S)-3-benzyl-1-cyclohexylpyrrolidin-2-one
CID 129365070
benzyl (2S)-2-(2-ethoxy-2-oxoethyl)piperidine-1-carboxylate
CID 86319274
benzyl 2-(3-amino-2-oxoazocan-1-yl)propanoate
CID 23322536

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-benzyl-2-oxoazepane-1-carboxylate?
The IUPAC name of ethyl (3S)-3-benzyl-2-oxoazepane-1-carboxylate (CID 91438276) is ethyl (3S)-3-benzyl-2-oxoazepane-1-carboxylate.
What is the SMILES notation for ethyl (3S)-3-benzyl-2-oxoazepane-1-carboxylate?
The canonical SMILES for ethyl (3S)-3-benzyl-2-oxoazepane-1-carboxylate is CCOC(=O)N1CCCC[C@@H](Cc2ccccc2)C1=O.
What is the InChIKey of ethyl (3S)-3-benzyl-2-oxoazepane-1-carboxylate?
The InChIKey is KCGXLONTPZOCQV-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H21NO3/c1-2-20-16(19)17-11-7-6-10-14(15(17)18)12-13-8-4-3-5-9-13/h3-5,8-9,14H,2,6-7,10-12H2,1H3/t14-/m0/s1.
What are the key properties of ethyl (3S)-3-benzyl-2-oxoazepane-1-carboxylate?
ethyl (3S)-3-benzyl-2-oxoazepane-1-carboxylate has a molecular weight of 275.35 g/mol, XLogP of 3.01, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-benzyl-2-oxoazepane-1-carboxylate is sourced from PubChem (CID 91438276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).