(2S)-7-oxo-2-(pyridin-3-ylmethyl)azepane-2-carboxylic acid

C13H16N2O3 — CID 99727874

IUPAC(2S)-7-oxo-2-(pyridin-3-ylmethyl)azepane-2-carboxylic acid
SMILESO=C1CCCC[C@](Cc2cccnc2)(C(=O)O)N1
InChIInChI=1S/C13H16N2O3/c16-11-5-1-2-6-13(15-11,12(17)18)8-10-4-3-7-14-9-10/h3-4,7,9H,1-2,5-6,8H2,(H,15,16)(H,17,18)/t13-/m0/s1
InChIKeyFZPDUOMMWPIZAE-ZDUSSCGKSA-N
MW248.28 g/mol
LogP1.14
Rot. Bonds3

About (2S)-7-oxo-2-(pyridin-3-ylmethyl)azepane-2-carboxylic acid

(2S)-7-oxo-2-(pyridin-3-ylmethyl)azepane-2-carboxylic acid (PubChem CID 99727874) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is (2S)-7-oxo-2-(pyridin-3-ylmethyl)azepane-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-7-oxo-2-(pyridin-3-ylmethyl)azepane-2-carboxylic acid
PubChem CID99727874
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Name(2S)-7-oxo-2-(pyridin-3-ylmethyl)azepane-2-carboxylic acid
SMILESO=C1CCCC[C@](Cc2cccnc2)(C(=O)O)N1
InChIInChI=1S/C13H16N2O3/c16-11-5-1-2-6-13(15-11,12(17)18)8-10-4-3-7-14-9-10/h3-4,7,9H,1-2,5-6,8H2,(H,15,16)(H,17,18)/t13-/m0/s1
InChIKeyFZPDUOMMWPIZAE-ZDUSSCGKSA-N
XLogP1.14
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-7-oxo-2-(pyridin-3-ylmethyl)azepane-2-carboxylic acid
CID 99727875
7-oxo-N,2-bis(pyridin-3-ylmethyl)azepane-2-carboxamide
CID 91919482
2-oxo-1-(2-pyridin-3-ylethyl)cyclohexane-1-carboxylic acid
CID 103575024
2-benzyl-N-[(3-fluorophenyl)methyl]-7-oxoazepane-2-carboxamide
CID 91908934
(2R,3aS,9aS)-2-benzyl-3a-methyl-1-(2-pyridin-3-ylacetyl)-2,3,4,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-5-one
CID 110138093
4-methyl-1-(pyridin-3-ylmethyl)cyclohexane-1-carboxylic acid
CID 79425432
1-(pyridin-3-ylmethylamino)cyclohexane-1-carboxylic acid;dihydrochloride
CID 53422261
8-(pyridin-3-ylmethyl)spiro[4.5]decan-8-ol
CID 114819218
1-[[(2-pyridin-3-ylacetyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 115435809
4-amino-4-(pyridin-3-ylmethyl)piperidine-1-carboxylic acid
CID 166652941
5-chloro-4-oxo-3-(pyridin-3-ylmethyl)pyrazolidine-3-carboxylic acid
CID 151935703
2-(pyridin-3-ylmethyl)cyclopentene-1-carboxylic acid
CID 130992753

Frequently Asked Questions

What is the IUPAC name of (2S)-7-oxo-2-(pyridin-3-ylmethyl)azepane-2-carboxylic acid?
The IUPAC name of (2S)-7-oxo-2-(pyridin-3-ylmethyl)azepane-2-carboxylic acid (CID 99727874) is (2S)-7-oxo-2-(pyridin-3-ylmethyl)azepane-2-carboxylic acid.
What is the SMILES notation for (2S)-7-oxo-2-(pyridin-3-ylmethyl)azepane-2-carboxylic acid?
The canonical SMILES for (2S)-7-oxo-2-(pyridin-3-ylmethyl)azepane-2-carboxylic acid is O=C1CCCC[C@](Cc2cccnc2)(C(=O)O)N1.
What is the InChIKey of (2S)-7-oxo-2-(pyridin-3-ylmethyl)azepane-2-carboxylic acid?
The InChIKey is FZPDUOMMWPIZAE-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H16N2O3/c16-11-5-1-2-6-13(15-11,12(17)18)8-10-4-3-7-14-9-10/h3-4,7,9H,1-2,5-6,8H2,(H,15,16)(H,17,18)/t13-/m0/s1.
What are the key properties of (2S)-7-oxo-2-(pyridin-3-ylmethyl)azepane-2-carboxylic acid?
(2S)-7-oxo-2-(pyridin-3-ylmethyl)azepane-2-carboxylic acid has a molecular weight of 248.28 g/mol, XLogP of 1.14, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-7-oxo-2-(pyridin-3-ylmethyl)azepane-2-carboxylic acid is sourced from PubChem (CID 99727874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).