4,5-difluoro-2-[[(2S)-piperidine-2-carbonyl]amino]benzoic acid

C13H14F2N2O3 — CID 104913876

IUPAC4,5-difluoro-2-[[(2S)-piperidine-2-carbonyl]amino]benzoic acid
SMILESO=C(O)c1cc(F)c(F)cc1NC(=O)[C@@H]1CCCCN1
InChIInChI=1S/C13H14F2N2O3/c14-8-5-7(13(19)20)11(6-9(8)15)17-12(18)10-3-1-2-4-16-10/h5-6,10,16H,1-4H2,(H,17,18)(H,19,20)/t10-/m0/s1
InChIKeyKDGWMYPTMMNEAX-JTQLQIEISA-N
MW284.26 g/mol
LogP1.74
Rot. Bonds3

About 4,5-difluoro-2-[[(2S)-piperidine-2-carbonyl]amino]benzoic acid

4,5-difluoro-2-[[(2S)-piperidine-2-carbonyl]amino]benzoic acid (PubChem CID 104913876) has the molecular formula C13H14F2N2O3 and a molecular weight of 284.26 g/mol. Its IUPAC name is 4,5-difluoro-2-[[(2S)-piperidine-2-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name4,5-difluoro-2-[[(2S)-piperidine-2-carbonyl]amino]benzoic acid
PubChem CID104913876
Molecular FormulaC13H14F2N2O3
Molecular Weight284.26 g/mol
Exact Mass284.10
IUPAC Name4,5-difluoro-2-[[(2S)-piperidine-2-carbonyl]amino]benzoic acid
SMILESO=C(O)c1cc(F)c(F)cc1NC(=O)[C@@H]1CCCCN1
InChIInChI=1S/C13H14F2N2O3/c14-8-5-7(13(19)20)11(6-9(8)15)17-12(18)10-3-1-2-4-16-10/h5-6,10,16H,1-4H2,(H,17,18)(H,19,20)/t10-/m0/s1
InChIKeyKDGWMYPTMMNEAX-JTQLQIEISA-N
XLogP1.74
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.26
LogP ≤ 51.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

5-chloro-2-(pyrrolidine-2-carbonylamino)benzoic acid
CID 61157828
N-(2,5-difluoro-4-methylphenyl)piperidine-2-carboxamide
CID 103586007
4-methoxy-2-[[(2S)-piperidine-2-carbonyl]amino]benzoic acid
CID 104914466
5-methoxy-2-[[(2S)-piperidine-2-carbonyl]amino]benzoic acid
CID 104914464
2-(azepane-2-carbonylamino)-4-methoxybenzoic acid
CID 115411626
N-(2-fluorophenyl)piperidine-2-carboxamide;hydrochloride
CID 119262310
(2S)-N-(3,4,5-trifluorophenyl)piperidine-2-carboxamide
CID 113266184
(2R)-N-(3,4,5-trifluorophenyl)piperidine-2-carboxamide;hydrochloride
CID 119707989
N-(3,4,5-trifluorophenyl)azepane-2-carboxamide
CID 64569548
(2S)-N-[2-fluoro-5-(trifluoromethyl)phenyl]piperidine-2-carboxamide
CID 103808490
N-(2,5-difluoro-4-methylphenyl)pyrrolidine-2-carboxamide
CID 103586065
4-methoxy-2-[[(2R)-pyrrolidine-2-carbonyl]amino]benzoic acid
CID 103871126

Frequently Asked Questions

What is the IUPAC name of 4,5-difluoro-2-[[(2S)-piperidine-2-carbonyl]amino]benzoic acid?
The IUPAC name of 4,5-difluoro-2-[[(2S)-piperidine-2-carbonyl]amino]benzoic acid (CID 104913876) is 4,5-difluoro-2-[[(2S)-piperidine-2-carbonyl]amino]benzoic acid.
What is the SMILES notation for 4,5-difluoro-2-[[(2S)-piperidine-2-carbonyl]amino]benzoic acid?
The canonical SMILES for 4,5-difluoro-2-[[(2S)-piperidine-2-carbonyl]amino]benzoic acid is O=C(O)c1cc(F)c(F)cc1NC(=O)[C@@H]1CCCCN1.
What is the InChIKey of 4,5-difluoro-2-[[(2S)-piperidine-2-carbonyl]amino]benzoic acid?
The InChIKey is KDGWMYPTMMNEAX-JTQLQIEISA-N. The full InChI is InChI=1S/C13H14F2N2O3/c14-8-5-7(13(19)20)11(6-9(8)15)17-12(18)10-3-1-2-4-16-10/h5-6,10,16H,1-4H2,(H,17,18)(H,19,20)/t10-/m0/s1.
What are the key properties of 4,5-difluoro-2-[[(2S)-piperidine-2-carbonyl]amino]benzoic acid?
4,5-difluoro-2-[[(2S)-piperidine-2-carbonyl]amino]benzoic acid has a molecular weight of 284.26 g/mol, XLogP of 1.74, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-difluoro-2-[[(2S)-piperidine-2-carbonyl]amino]benzoic acid is sourced from PubChem (CID 104913876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).