2-[[(3S)-2-oxoazepan-3-yl]carbamoyl]benzoic acid

C14H16N2O4 — CID 6930768

IUPAC2-[[(3S)-2-oxoazepan-3-yl]carbamoyl]benzoic acid
SMILESO=C(O)c1ccccc1C(=O)N[C@H]1CCCCNC1=O
InChIInChI=1S/C14H16N2O4/c17-12(9-5-1-2-6-10(9)14(19)20)16-11-7-3-4-8-15-13(11)18/h1-2,5-6,11H,3-4,7-8H2,(H,15,18)(H,16,17)(H,19,20)/t11-/m0/s1
InChIKeyJLXLDYQFVRJVDR-NSHDSACASA-N
MW276.29 g/mol
LogP0.78
Rot. Bonds3

About 2-[[(3S)-2-oxoazepan-3-yl]carbamoyl]benzoic acid

2-[[(3S)-2-oxoazepan-3-yl]carbamoyl]benzoic acid (PubChem CID 6930768) has the molecular formula C14H16N2O4 and a molecular weight of 276.29 g/mol. Its IUPAC name is 2-[[(3S)-2-oxoazepan-3-yl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[[(3S)-2-oxoazepan-3-yl]carbamoyl]benzoic acid
PubChem CID6930768
Molecular FormulaC14H16N2O4
Molecular Weight276.29 g/mol
Exact Mass276.11
IUPAC Name2-[[(3S)-2-oxoazepan-3-yl]carbamoyl]benzoic acid
SMILESO=C(O)c1ccccc1C(=O)N[C@H]1CCCCNC1=O
InChIInChI=1S/C14H16N2O4/c17-12(9-5-1-2-6-10(9)14(19)20)16-11-7-3-4-8-15-13(11)18/h1-2,5-6,11H,3-4,7-8H2,(H,15,18)(H,16,17)(H,19,20)/t11-/m0/s1
InChIKeyJLXLDYQFVRJVDR-NSHDSACASA-N
XLogP0.78
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 50.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-N-[(3S)-2-oxopiperidin-3-yl]-2-N-[(3R)-2-oxopiperidin-3-yl]benzene-1,2-dicarboxamide
CID 26791100
2-chloro-N-(2-oxopiperidin-3-yl)benzamide
CID 47478270
2,3-dihydroxy-N-(2-oxopiperidin-3-yl)benzamide
CID 114344266
4-[[(3S)-2-oxopiperidin-3-yl]carbamoyl]benzoic acid
CID 94349391
(2-oxoazepan-3-yl)carbamic acid
CID 18612606
6-oxo-N-(2-oxoazepan-3-yl)-1H-pyridine-2-carboxamide
CID 107262114
N-[(3S)-2-oxoazepan-3-yl]-1-phenylcyclobutane-1-carboxamide
CID 94660208
N-(2-oxopiperidin-3-yl)-1H-indole-3-carboxamide
CID 49149499
2-(methylamino)-N-[(3S)-2-oxoazepan-3-yl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid
CID 154886904
N-(2-oxoazepan-3-yl)-3-phenylthiophene-2-carboxamide
CID 51089156
2-oxo-N-[(3S)-2-oxoazepan-3-yl]-6-[(4-phenylpiperidin-1-yl)methyl]-1H-pyridine-3-carboxamide
CID 126464503
N-[(3R)-2-oxoazepan-3-yl]-3-phenylpropanamide
CID 92861083

Frequently Asked Questions

What is the IUPAC name of 2-[[(3S)-2-oxoazepan-3-yl]carbamoyl]benzoic acid?
The IUPAC name of 2-[[(3S)-2-oxoazepan-3-yl]carbamoyl]benzoic acid (CID 6930768) is 2-[[(3S)-2-oxoazepan-3-yl]carbamoyl]benzoic acid.
What is the SMILES notation for 2-[[(3S)-2-oxoazepan-3-yl]carbamoyl]benzoic acid?
The canonical SMILES for 2-[[(3S)-2-oxoazepan-3-yl]carbamoyl]benzoic acid is O=C(O)c1ccccc1C(=O)N[C@H]1CCCCNC1=O.
What is the InChIKey of 2-[[(3S)-2-oxoazepan-3-yl]carbamoyl]benzoic acid?
The InChIKey is JLXLDYQFVRJVDR-NSHDSACASA-N. The full InChI is InChI=1S/C14H16N2O4/c17-12(9-5-1-2-6-10(9)14(19)20)16-11-7-3-4-8-15-13(11)18/h1-2,5-6,11H,3-4,7-8H2,(H,15,18)(H,16,17)(H,19,20)/t11-/m0/s1.
What are the key properties of 2-[[(3S)-2-oxoazepan-3-yl]carbamoyl]benzoic acid?
2-[[(3S)-2-oxoazepan-3-yl]carbamoyl]benzoic acid has a molecular weight of 276.29 g/mol, XLogP of 0.78, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3S)-2-oxoazepan-3-yl]carbamoyl]benzoic acid is sourced from PubChem (CID 6930768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).