3-amino-4-(2-oxopiperidin-1-yl)benzoic acid

C12H14N2O3 — CID 63117149

IUPAC3-amino-4-(2-oxopiperidin-1-yl)benzoic acid
SMILESNc1cc(C(=O)O)ccc1N1CCCCC1=O
InChIInChI=1S/C12H14N2O3/c13-9-7-8(12(16)17)4-5-10(9)14-6-2-1-3-11(14)15/h4-5,7H,1-3,6,13H2,(H,16,17)
InChIKeyCROWRPUJGFIERP-UHFFFAOYSA-N
MW234.25 g/mol
LogP1.48
Rot. Bonds2

About 3-amino-4-(2-oxopiperidin-1-yl)benzoic acid

3-amino-4-(2-oxopiperidin-1-yl)benzoic acid (PubChem CID 63117149) has the molecular formula C12H14N2O3 and a molecular weight of 234.25 g/mol. Its IUPAC name is 3-amino-4-(2-oxopiperidin-1-yl)benzoic acid.

Molecular Properties

Compound Name3-amino-4-(2-oxopiperidin-1-yl)benzoic acid
PubChem CID63117149
Molecular FormulaC12H14N2O3
Molecular Weight234.25 g/mol
Exact Mass234.10
IUPAC Name3-amino-4-(2-oxopiperidin-1-yl)benzoic acid
SMILESNc1cc(C(=O)O)ccc1N1CCCCC1=O
InChIInChI=1S/C12H14N2O3/c13-9-7-8(12(16)17)4-5-10(9)14-6-2-1-3-11(14)15/h4-5,7H,1-3,6,13H2,(H,16,17)
InChIKeyCROWRPUJGFIERP-UHFFFAOYSA-N
XLogP1.48
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-amino-4-(3,4-dihydro-2H-quinolin-1-yl)benzoic acid
CID 60989495
5-amino-2-(2-oxopiperidin-1-yl)benzoic acid
CID 63116213
1-(2-amino-4-tert-butylphenyl)pyrrolidin-2-one
CID 166609111
3-amino-4-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)benzoic acid
CID 60989148
3-(2-oxopiperidin-1-yl)benzoic acid
CID 24689039
3-amino-4-(2-oxoazepan-1-yl)benzonitrile
CID 78967639
3-chloro-4-(2-oxopiperidin-1-yl)benzenecarbothioamide
CID 114003528
3-amino-4-(4-methyl-2-oxo-1H-imidazol-3-yl)benzoic acid
CID 84696484
5-chloro-2-(2-oxopyrrolidin-1-yl)benzoic acid
CID 16772914
methyl 3-methoxy-4-(2-oxopiperidin-1-yl)benzoate
CID 53419638
1-(2-amino-4-ethylsulfonylphenyl)pyrrolidin-2-one
CID 57011643
3-methoxy-4-(2-oxopiperidin-1-yl)benzenecarbothioamide
CID 113460407

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(2-oxopiperidin-1-yl)benzoic acid?
The IUPAC name of 3-amino-4-(2-oxopiperidin-1-yl)benzoic acid (CID 63117149) is 3-amino-4-(2-oxopiperidin-1-yl)benzoic acid.
What is the SMILES notation for 3-amino-4-(2-oxopiperidin-1-yl)benzoic acid?
The canonical SMILES for 3-amino-4-(2-oxopiperidin-1-yl)benzoic acid is Nc1cc(C(=O)O)ccc1N1CCCCC1=O.
What is the InChIKey of 3-amino-4-(2-oxopiperidin-1-yl)benzoic acid?
The InChIKey is CROWRPUJGFIERP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3/c13-9-7-8(12(16)17)4-5-10(9)14-6-2-1-3-11(14)15/h4-5,7H,1-3,6,13H2,(H,16,17).
What are the key properties of 3-amino-4-(2-oxopiperidin-1-yl)benzoic acid?
3-amino-4-(2-oxopiperidin-1-yl)benzoic acid has a molecular weight of 234.25 g/mol, XLogP of 1.48, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(2-oxopiperidin-1-yl)benzoic acid is sourced from PubChem (CID 63117149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).