2-fluoro-4-[(3-propan-2-ylpyrrolidine-3-carbonyl)amino]benzoic acid

C15H19FN2O3 — CID 107795101

IUPAC2-fluoro-4-[(3-propan-2-ylpyrrolidine-3-carbonyl)amino]benzoic acid
SMILESCC(C)C1(C(=O)Nc2ccc(C(=O)O)c(F)c2)CCNC1
InChIInChI=1S/C15H19FN2O3/c1-9(2)15(5-6-17-8-15)14(21)18-10-3-4-11(13(19)20)12(16)7-10/h3-4,7,9,17H,5-6,8H2,1-2H3,(H,18,21)(H,19,20)
InChIKeyVFDWJWGVCPAHAX-UHFFFAOYSA-N
MW294.33 g/mol
LogP2.10
Rot. Bonds4

About 2-fluoro-4-[(3-propan-2-ylpyrrolidine-3-carbonyl)amino]benzoic acid

2-fluoro-4-[(3-propan-2-ylpyrrolidine-3-carbonyl)amino]benzoic acid (PubChem CID 107795101) has the molecular formula C15H19FN2O3 and a molecular weight of 294.33 g/mol. Its IUPAC name is 2-fluoro-4-[(3-propan-2-ylpyrrolidine-3-carbonyl)amino]benzoic acid.

Molecular Properties

Compound Name2-fluoro-4-[(3-propan-2-ylpyrrolidine-3-carbonyl)amino]benzoic acid
PubChem CID107795101
Molecular FormulaC15H19FN2O3
Molecular Weight294.33 g/mol
Exact Mass294.14
IUPAC Name2-fluoro-4-[(3-propan-2-ylpyrrolidine-3-carbonyl)amino]benzoic acid
SMILESCC(C)C1(C(=O)Nc2ccc(C(=O)O)c(F)c2)CCNC1
InChIInChI=1S/C15H19FN2O3/c1-9(2)15(5-6-17-8-15)14(21)18-10-3-4-11(13(19)20)12(16)7-10/h3-4,7,9,17H,5-6,8H2,1-2H3,(H,18,21)(H,19,20)
InChIKeyVFDWJWGVCPAHAX-UHFFFAOYSA-N
XLogP2.10
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.33
LogP ≤ 52.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-chloro-3-fluorophenyl)-3-propan-2-ylpyrrolidine-3-carboxamide
CID 106979908
N-(4-fluorophenyl)-3-propan-2-ylpyrrolidine-3-carboxamide
CID 106979554
N-(3,5-difluorophenyl)-3-propan-2-ylpyrrolidine-3-carboxamide
CID 106979573
3-[(3-propan-2-ylpyrrolidine-3-carbonyl)amino]benzoic acid
CID 106980261
N-(4-acetamidophenyl)-3-propan-2-ylpyrrolidine-3-carboxamide
CID 106979608
4-bromo-2-[(3-propan-2-ylpyrrolidine-3-carbonyl)amino]benzoic acid
CID 106980315
2-[3-[(3-propan-2-ylpyrrolidine-3-carbonyl)amino]phenyl]acetic acid
CID 106980832
N-(3-bromo-4-methoxyphenyl)-3-propan-2-ylpyrrolidine-3-carboxamide
CID 106980846
4-[(1-ethylcyclopentanecarbonyl)amino]-2-fluorobenzoic acid
CID 103925771
N-[3-(dimethylamino)phenyl]-3-propan-2-ylpyrrolidine-3-carboxamide
CID 106981090
2-hydroxy-4-[(3-methylpyrrolidine-3-carbonyl)amino]benzoic acid
CID 63141374
5-[(3-ethylpyrrolidine-3-carbonyl)amino]-2-fluorobenzoic acid
CID 63139894

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[(3-propan-2-ylpyrrolidine-3-carbonyl)amino]benzoic acid?
The IUPAC name of 2-fluoro-4-[(3-propan-2-ylpyrrolidine-3-carbonyl)amino]benzoic acid (CID 107795101) is 2-fluoro-4-[(3-propan-2-ylpyrrolidine-3-carbonyl)amino]benzoic acid.
What is the SMILES notation for 2-fluoro-4-[(3-propan-2-ylpyrrolidine-3-carbonyl)amino]benzoic acid?
The canonical SMILES for 2-fluoro-4-[(3-propan-2-ylpyrrolidine-3-carbonyl)amino]benzoic acid is CC(C)C1(C(=O)Nc2ccc(C(=O)O)c(F)c2)CCNC1.
What is the InChIKey of 2-fluoro-4-[(3-propan-2-ylpyrrolidine-3-carbonyl)amino]benzoic acid?
The InChIKey is VFDWJWGVCPAHAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FN2O3/c1-9(2)15(5-6-17-8-15)14(21)18-10-3-4-11(13(19)20)12(16)7-10/h3-4,7,9,17H,5-6,8H2,1-2H3,(H,18,21)(H,19,20).
What are the key properties of 2-fluoro-4-[(3-propan-2-ylpyrrolidine-3-carbonyl)amino]benzoic acid?
2-fluoro-4-[(3-propan-2-ylpyrrolidine-3-carbonyl)amino]benzoic acid has a molecular weight of 294.33 g/mol, XLogP of 2.10, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[(3-propan-2-ylpyrrolidine-3-carbonyl)amino]benzoic acid is sourced from PubChem (CID 107795101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).