2-fluoro-4-[[(3S)-piperidine-3-carbonyl]amino]benzoic acid

C13H15FN2O3 — CID 107795041

IUPAC2-fluoro-4-[[(3S)-piperidine-3-carbonyl]amino]benzoic acid
SMILESO=C(O)c1ccc(NC(=O)[C@H]2CCCNC2)cc1F
InChIInChI=1S/C13H15FN2O3/c14-11-6-9(3-4-10(11)13(18)19)16-12(17)8-2-1-5-15-7-8/h3-4,6,8,15H,1-2,5,7H2,(H,16,17)(H,18,19)/t8-/m0/s1
InChIKeyWVYJBPLJIBAZKS-QMMMGPOBSA-N
MW266.27 g/mol
LogP1.46
Rot. Bonds3

About 2-fluoro-4-[[(3S)-piperidine-3-carbonyl]amino]benzoic acid

2-fluoro-4-[[(3S)-piperidine-3-carbonyl]amino]benzoic acid (PubChem CID 107795041) has the molecular formula C13H15FN2O3 and a molecular weight of 266.27 g/mol. Its IUPAC name is 2-fluoro-4-[[(3S)-piperidine-3-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name2-fluoro-4-[[(3S)-piperidine-3-carbonyl]amino]benzoic acid
PubChem CID107795041
Molecular FormulaC13H15FN2O3
Molecular Weight266.27 g/mol
Exact Mass266.11
IUPAC Name2-fluoro-4-[[(3S)-piperidine-3-carbonyl]amino]benzoic acid
SMILESO=C(O)c1ccc(NC(=O)[C@H]2CCCNC2)cc1F
InChIInChI=1S/C13H15FN2O3/c14-11-6-9(3-4-10(11)13(18)19)16-12(17)8-2-1-5-15-7-8/h3-4,6,8,15H,1-2,5,7H2,(H,16,17)(H,18,19)/t8-/m0/s1
InChIKeyWVYJBPLJIBAZKS-QMMMGPOBSA-N
XLogP1.46
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.27
LogP ≤ 51.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-5-(piperidine-3-carbonylamino)benzoic acid
CID 63653513
N-(3-carbamoyl-4-fluorophenyl)piperidine-3-carboxamide
CID 43706556
N-(3-bromo-4-fluorophenyl)piperidine-3-carboxamide;hydrochloride
CID 119281108
2-fluoro-4-(3-piperidin-3-ylpropanoylamino)benzoic acid
CID 107795108
4-(cyclopent-3-ene-1-carbonylamino)-2-fluorobenzoic acid
CID 103791574
N-[4-fluoro-3-[(2-phenylacetyl)amino]phenyl]piperidine-3-carboxamide;hydrochloride
CID 119289646
(3R)-N-(4-carbamoyl-3-chlorophenyl)piperidine-3-carboxamide
CID 81124281
N-(3-carbamoyl-4-fluorophenyl)pyrrolidine-3-carboxamide
CID 63007085
(3R)-N-[4-bromo-3-(trifluoromethyl)phenyl]piperidine-3-carboxamide
CID 81123334
N-(3,4,5-trifluorophenyl)pyrrolidine-3-carboxamide
CID 63005768
N-[3-methyl-4-(propan-2-ylcarbamoyl)phenyl]piperidine-3-carboxamide
CID 119321700
(3S)-N-[4-(pyrrolidin-1-ylmethyl)phenyl]piperidine-3-carboxamide
CID 81119070

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[[(3S)-piperidine-3-carbonyl]amino]benzoic acid?
The IUPAC name of 2-fluoro-4-[[(3S)-piperidine-3-carbonyl]amino]benzoic acid (CID 107795041) is 2-fluoro-4-[[(3S)-piperidine-3-carbonyl]amino]benzoic acid.
What is the SMILES notation for 2-fluoro-4-[[(3S)-piperidine-3-carbonyl]amino]benzoic acid?
The canonical SMILES for 2-fluoro-4-[[(3S)-piperidine-3-carbonyl]amino]benzoic acid is O=C(O)c1ccc(NC(=O)[C@H]2CCCNC2)cc1F.
What is the InChIKey of 2-fluoro-4-[[(3S)-piperidine-3-carbonyl]amino]benzoic acid?
The InChIKey is WVYJBPLJIBAZKS-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H15FN2O3/c14-11-6-9(3-4-10(11)13(18)19)16-12(17)8-2-1-5-15-7-8/h3-4,6,8,15H,1-2,5,7H2,(H,16,17)(H,18,19)/t8-/m0/s1.
What are the key properties of 2-fluoro-4-[[(3S)-piperidine-3-carbonyl]amino]benzoic acid?
2-fluoro-4-[[(3S)-piperidine-3-carbonyl]amino]benzoic acid has a molecular weight of 266.27 g/mol, XLogP of 1.46, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[[(3S)-piperidine-3-carbonyl]amino]benzoic acid is sourced from PubChem (CID 107795041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).