3-fluoro-4-(pyrrolidine-3-carbonylamino)benzoic acid

C12H13FN2O3 — CID 63188319

IUPAC3-fluoro-4-(pyrrolidine-3-carbonylamino)benzoic acid
SMILESO=C(O)c1ccc(NC(=O)C2CCNC2)c(F)c1
InChIInChI=1S/C12H13FN2O3/c13-9-5-7(12(17)18)1-2-10(9)15-11(16)8-3-4-14-6-8/h1-2,5,8,14H,3-4,6H2,(H,15,16)(H,17,18)
InChIKeyCXBBHPNSDWBIAT-UHFFFAOYSA-N
MW252.24 g/mol
LogP1.07
Rot. Bonds3

About 3-fluoro-4-(pyrrolidine-3-carbonylamino)benzoic acid

3-fluoro-4-(pyrrolidine-3-carbonylamino)benzoic acid (PubChem CID 63188319) has the molecular formula C12H13FN2O3 and a molecular weight of 252.24 g/mol. Its IUPAC name is 3-fluoro-4-(pyrrolidine-3-carbonylamino)benzoic acid.

Molecular Properties

Compound Name3-fluoro-4-(pyrrolidine-3-carbonylamino)benzoic acid
PubChem CID63188319
Molecular FormulaC12H13FN2O3
Molecular Weight252.24 g/mol
Exact Mass252.09
IUPAC Name3-fluoro-4-(pyrrolidine-3-carbonylamino)benzoic acid
SMILESO=C(O)c1ccc(NC(=O)C2CCNC2)c(F)c1
InChIInChI=1S/C12H13FN2O3/c13-9-5-7(12(17)18)1-2-10(9)15-11(16)8-3-4-14-6-8/h1-2,5,8,14H,3-4,6H2,(H,15,16)(H,17,18)
InChIKeyCXBBHPNSDWBIAT-UHFFFAOYSA-N
XLogP1.07
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.24
LogP ≤ 51.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-bromo-2-fluorophenyl)pyrrolidine-3-carboxamide;hydrochloride
CID 119673458
(3R)-N-(2-fluorophenyl)pyrrolidine-3-carboxamide
CID 94915553
N-(2,4,5-trifluorophenyl)pyrrolidine-3-carboxamide;hydrochloride
CID 119708623
N-(2-fluoro-4-propan-2-yloxyphenyl)pyrrolidine-3-carboxamide
CID 119757906
4-hydroxy-3-[[(3R)-piperidine-3-carbonyl]amino]benzoic acid
CID 107265228
3-fluoro-4-[(2-piperidin-4-ylacetyl)amino]benzoic acid
CID 63188094
3-fluoro-4-[(1-methylpyrrolidine-3-carbonyl)amino]benzoic acid
CID 63189730
N-(5-chloro-2-fluorophenyl)pyrrolidine-3-carboxamide
CID 63007340
3-fluoro-4-[(3-methylpyrrolidine-2-carbonyl)amino]benzoic acid
CID 102779420
N-(2-fluoro-4-methylphenyl)piperidine-3-carboxamide;hydrochloride
CID 119263786
methyl 4-fluoro-3-(pyrrolidine-3-carbonylamino)benzoate
CID 63007212
3-fluoro-4-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]benzoic acid
CID 103871800

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-(pyrrolidine-3-carbonylamino)benzoic acid?
The IUPAC name of 3-fluoro-4-(pyrrolidine-3-carbonylamino)benzoic acid (CID 63188319) is 3-fluoro-4-(pyrrolidine-3-carbonylamino)benzoic acid.
What is the SMILES notation for 3-fluoro-4-(pyrrolidine-3-carbonylamino)benzoic acid?
The canonical SMILES for 3-fluoro-4-(pyrrolidine-3-carbonylamino)benzoic acid is O=C(O)c1ccc(NC(=O)C2CCNC2)c(F)c1.
What is the InChIKey of 3-fluoro-4-(pyrrolidine-3-carbonylamino)benzoic acid?
The InChIKey is CXBBHPNSDWBIAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2O3/c13-9-5-7(12(17)18)1-2-10(9)15-11(16)8-3-4-14-6-8/h1-2,5,8,14H,3-4,6H2,(H,15,16)(H,17,18).
What are the key properties of 3-fluoro-4-(pyrrolidine-3-carbonylamino)benzoic acid?
3-fluoro-4-(pyrrolidine-3-carbonylamino)benzoic acid has a molecular weight of 252.24 g/mol, XLogP of 1.07, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(pyrrolidine-3-carbonylamino)benzoic acid is sourced from PubChem (CID 63188319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).