4-[(3,3-difluoropyrrolidine-1-carbonyl)amino]benzoic acid

C12H12F2N2O3 — CID 168655298

IUPAC4-[(3,3-difluoropyrrolidine-1-carbonyl)amino]benzoic acid
SMILESO=C(O)c1ccc(NC(=O)N2CCC(F)(F)C2)cc1
InChIInChI=1S/C12H12F2N2O3/c13-12(14)5-6-16(7-12)11(19)15-9-3-1-8(2-4-9)10(17)18/h1-4H,5-7H2,(H,15,19)(H,17,18)
InChIKeyJWVUNQJIASNAKU-UHFFFAOYSA-N
MW270.24 g/mol
LogP2.26
Rot. Bonds2

About 4-[(3,3-difluoropyrrolidine-1-carbonyl)amino]benzoic acid

4-[(3,3-difluoropyrrolidine-1-carbonyl)amino]benzoic acid (PubChem CID 168655298) has the molecular formula C12H12F2N2O3 and a molecular weight of 270.24 g/mol. Its IUPAC name is 4-[(3,3-difluoropyrrolidine-1-carbonyl)amino]benzoic acid.

Molecular Properties

Compound Name4-[(3,3-difluoropyrrolidine-1-carbonyl)amino]benzoic acid
PubChem CID168655298
Molecular FormulaC12H12F2N2O3
Molecular Weight270.24 g/mol
Exact Mass270.08
IUPAC Name4-[(3,3-difluoropyrrolidine-1-carbonyl)amino]benzoic acid
SMILESO=C(O)c1ccc(NC(=O)N2CCC(F)(F)C2)cc1
InChIInChI=1S/C12H12F2N2O3/c13-12(14)5-6-16(7-12)11(19)15-9-3-1-8(2-4-9)10(17)18/h1-4H,5-7H2,(H,15,19)(H,17,18)
InChIKeyJWVUNQJIASNAKU-UHFFFAOYSA-N
XLogP2.26
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.24
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-(4-bromo-3-fluorophenyl)-3,3-difluoropyrrolidine-1-carboxamide
CID 171854841
4-(pyrrolidine-1-carbonylamino)benzoic acid
CID 39732858
1-[[4-(tert-butylcarbamoyl)phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122075361
4-[(3-hydroxypiperidine-1-carbonyl)amino]benzoic acid
CID 61439140
1-[(4-fluorophenyl)carbamoyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106982823
3-methyl-1-[[4-(phenylcarbamoyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122078258
4-[2-[(4,4-difluoropiperidine-1-carbonyl)amino]ethyl]benzoic acid
CID 166240238
N-(4-bromo-3-fluorophenyl)-4,4-difluoropiperidine-1-carboxamide
CID 171854817
3-hydroxy-3-methyl-N-(4-methylphenyl)pyrrolidine-1-carboxamide
CID 103727848
4-[[4-(2-hydroxyethyl)piperazine-1-carbonyl]amino]benzoic acid
CID 61202930
4-[(4-methoxypiperidine-1-carbonyl)amino]benzoic acid
CID 61199921
4-[(4-methyl-3-oxopiperazine-1-carbonyl)amino]benzoic acid
CID 64695553

Frequently Asked Questions

What is the IUPAC name of 4-[(3,3-difluoropyrrolidine-1-carbonyl)amino]benzoic acid?
The IUPAC name of 4-[(3,3-difluoropyrrolidine-1-carbonyl)amino]benzoic acid (CID 168655298) is 4-[(3,3-difluoropyrrolidine-1-carbonyl)amino]benzoic acid.
What is the SMILES notation for 4-[(3,3-difluoropyrrolidine-1-carbonyl)amino]benzoic acid?
The canonical SMILES for 4-[(3,3-difluoropyrrolidine-1-carbonyl)amino]benzoic acid is O=C(O)c1ccc(NC(=O)N2CCC(F)(F)C2)cc1.
What is the InChIKey of 4-[(3,3-difluoropyrrolidine-1-carbonyl)amino]benzoic acid?
The InChIKey is JWVUNQJIASNAKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2N2O3/c13-12(14)5-6-16(7-12)11(19)15-9-3-1-8(2-4-9)10(17)18/h1-4H,5-7H2,(H,15,19)(H,17,18).
What are the key properties of 4-[(3,3-difluoropyrrolidine-1-carbonyl)amino]benzoic acid?
4-[(3,3-difluoropyrrolidine-1-carbonyl)amino]benzoic acid has a molecular weight of 270.24 g/mol, XLogP of 2.26, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,3-difluoropyrrolidine-1-carbonyl)amino]benzoic acid is sourced from PubChem (CID 168655298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).