4-[[(3S)-2-oxopiperidin-3-yl]carbamoyl]benzoic acid

C13H14N2O4 — CID 94349391

IUPAC4-[[(3S)-2-oxopiperidin-3-yl]carbamoyl]benzoic acid
SMILESO=C(O)c1ccc(C(=O)N[C@H]2CCCNC2=O)cc1
InChIInChI=1S/C13H14N2O4/c16-11(15-10-2-1-7-14-12(10)17)8-3-5-9(6-4-8)13(18)19/h3-6,10H,1-2,7H2,(H,14,17)(H,15,16)(H,18,19)/t10-/m0/s1
InChIKeyIAFDQEHMNPFNPL-JTQLQIEISA-N
MW262.26 g/mol
LogP0.39
Rot. Bonds3

About 4-[[(3S)-2-oxopiperidin-3-yl]carbamoyl]benzoic acid

4-[[(3S)-2-oxopiperidin-3-yl]carbamoyl]benzoic acid (PubChem CID 94349391) has the molecular formula C13H14N2O4 and a molecular weight of 262.26 g/mol. Its IUPAC name is 4-[[(3S)-2-oxopiperidin-3-yl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name4-[[(3S)-2-oxopiperidin-3-yl]carbamoyl]benzoic acid
PubChem CID94349391
Molecular FormulaC13H14N2O4
Molecular Weight262.26 g/mol
Exact Mass262.10
IUPAC Name4-[[(3S)-2-oxopiperidin-3-yl]carbamoyl]benzoic acid
SMILESO=C(O)c1ccc(C(=O)N[C@H]2CCCNC2=O)cc1
InChIInChI=1S/C13H14N2O4/c16-11(15-10-2-1-7-14-12(10)17)8-3-5-9(6-4-8)13(18)19/h3-6,10H,1-2,7H2,(H,14,17)(H,15,16)(H,18,19)/t10-/m0/s1
InChIKeyIAFDQEHMNPFNPL-JTQLQIEISA-N
XLogP0.39
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.26
LogP ≤ 50.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-chloro-N-(2-oxopiperidin-3-yl)benzamide
CID 3531239
N-(2-oxopiperidin-3-yl)-4-(trifluoromethoxy)benzamide
CID 47086081
6-[(2-oxopiperidin-3-yl)carbamoyl]pyridine-3-carboxylic acid
CID 62092824
4-(bromomethyl)-N-(2-oxoazepan-3-yl)benzamide
CID 102851110
4-butyl-N-[(3R)-2-oxopiperidin-3-yl]benzamide
CID 54765874
N-(2-oxoazepan-3-yl)-4-(trifluoromethylsulfonyl)benzamide
CID 55809279
1-N-[(3S)-2-oxopiperidin-3-yl]-2-N-[(3R)-2-oxopiperidin-3-yl]benzene-1,2-dicarboxamide
CID 26791100
3-nitro-5-[(2-oxopiperidin-3-yl)carbamoyl]benzoic acid
CID 119182885
4-chloro-3-iodo-N-(2-oxopiperidin-3-yl)benzamide
CID 47478589
3-fluoro-4-[(2-oxopiperidin-3-yl)carbamoylamino]benzoic acid
CID 63188170
6-(methylamino)-N-(2-oxopiperidin-3-yl)pyridine-3-carboxamide
CID 62180415
2-[[(3S)-2-oxoazepan-3-yl]carbamoyl]benzoic acid
CID 6930768

Frequently Asked Questions

What is the IUPAC name of 4-[[(3S)-2-oxopiperidin-3-yl]carbamoyl]benzoic acid?
The IUPAC name of 4-[[(3S)-2-oxopiperidin-3-yl]carbamoyl]benzoic acid (CID 94349391) is 4-[[(3S)-2-oxopiperidin-3-yl]carbamoyl]benzoic acid.
What is the SMILES notation for 4-[[(3S)-2-oxopiperidin-3-yl]carbamoyl]benzoic acid?
The canonical SMILES for 4-[[(3S)-2-oxopiperidin-3-yl]carbamoyl]benzoic acid is O=C(O)c1ccc(C(=O)N[C@H]2CCCNC2=O)cc1.
What is the InChIKey of 4-[[(3S)-2-oxopiperidin-3-yl]carbamoyl]benzoic acid?
The InChIKey is IAFDQEHMNPFNPL-JTQLQIEISA-N. The full InChI is InChI=1S/C13H14N2O4/c16-11(15-10-2-1-7-14-12(10)17)8-3-5-9(6-4-8)13(18)19/h3-6,10H,1-2,7H2,(H,14,17)(H,15,16)(H,18,19)/t10-/m0/s1.
What are the key properties of 4-[[(3S)-2-oxopiperidin-3-yl]carbamoyl]benzoic acid?
4-[[(3S)-2-oxopiperidin-3-yl]carbamoyl]benzoic acid has a molecular weight of 262.26 g/mol, XLogP of 0.39, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3S)-2-oxopiperidin-3-yl]carbamoyl]benzoic acid is sourced from PubChem (CID 94349391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).