2-(3-acetamidopyrrolidin-1-yl)-3-fluorobenzoic acid

C13H15FN2O3 — CID 113402378

IUPAC2-(3-acetamidopyrrolidin-1-yl)-3-fluorobenzoic acid
SMILESCC(=O)NC1CCN(c2c(F)cccc2C(=O)O)C1
InChIInChI=1S/C13H15FN2O3/c1-8(17)15-9-5-6-16(7-9)12-10(13(18)19)3-2-4-11(12)14/h2-4,9H,5-7H2,1H3,(H,15,17)(H,18,19)
InChIKeyHWWIUEFDYUFJNB-UHFFFAOYSA-N
MW266.27 g/mol
LogP1.24
Rot. Bonds3

About 2-(3-acetamidopyrrolidin-1-yl)-3-fluorobenzoic acid

2-(3-acetamidopyrrolidin-1-yl)-3-fluorobenzoic acid (PubChem CID 113402378) has the molecular formula C13H15FN2O3 and a molecular weight of 266.27 g/mol. Its IUPAC name is 2-(3-acetamidopyrrolidin-1-yl)-3-fluorobenzoic acid.

Molecular Properties

Compound Name2-(3-acetamidopyrrolidin-1-yl)-3-fluorobenzoic acid
PubChem CID113402378
Molecular FormulaC13H15FN2O3
Molecular Weight266.27 g/mol
Exact Mass266.11
IUPAC Name2-(3-acetamidopyrrolidin-1-yl)-3-fluorobenzoic acid
SMILESCC(=O)NC1CCN(c2c(F)cccc2C(=O)O)C1
InChIInChI=1S/C13H15FN2O3/c1-8(17)15-9-5-6-16(7-9)12-10(13(18)19)3-2-4-11(12)14/h2-4,9H,5-7H2,1H3,(H,15,17)(H,18,19)
InChIKeyHWWIUEFDYUFJNB-UHFFFAOYSA-N
XLogP1.24
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.27
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-(dimethylamino)pyrrolidin-1-yl]-3-fluorobenzoic acid
CID 63537032
(2R)-2-amino-N-[1-(2,6-difluorophenyl)pyrrolidin-3-yl]propanamide;dihydrochloride
CID 119899434
1-[(3R)-1-(2,6-difluorophenyl)pyrrolidin-3-yl]-3-[(1S,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]urea
CID 100643274
2-(3-acetamidopyrrolidin-1-yl)-5-aminobenzoic acid
CID 113402594
2-amino-N-[1-(2,6-difluorophenyl)pyrrolidin-3-yl]-2-(4-methylphenyl)acetamide
CID 120670573
tert-butyl N-[(3S)-1-(2-amino-6-fluorophenyl)pyrrolidin-3-yl]carbamate
CID 53255939
4-(3-acetamidopyrrolidin-1-yl)pyridine-3-carboxylic acid
CID 113402381
N-[(3R)-1-(2,6-difluorophenyl)pyrrolidin-3-yl]-4-(hydroxymethyl)piperidine-1-carboxamide
CID 97055401
4-amino-N-[1-(2,6-difluorophenyl)pyrrolidin-3-yl]-3-methoxybutanamide
CID 120597461
2-(4-cyclopropylpiperazin-1-yl)-3-fluorobenzoic acid
CID 55101340
N-[1-(4-aminophenyl)pyrrolidin-3-yl]acetamide;dihydrochloride
CID 21087634
1-[3-fluoro-2-(4-propan-2-ylpiperidin-1-yl)phenyl]ethanone
CID 114058496

Frequently Asked Questions

What is the IUPAC name of 2-(3-acetamidopyrrolidin-1-yl)-3-fluorobenzoic acid?
The IUPAC name of 2-(3-acetamidopyrrolidin-1-yl)-3-fluorobenzoic acid (CID 113402378) is 2-(3-acetamidopyrrolidin-1-yl)-3-fluorobenzoic acid.
What is the SMILES notation for 2-(3-acetamidopyrrolidin-1-yl)-3-fluorobenzoic acid?
The canonical SMILES for 2-(3-acetamidopyrrolidin-1-yl)-3-fluorobenzoic acid is CC(=O)NC1CCN(c2c(F)cccc2C(=O)O)C1.
What is the InChIKey of 2-(3-acetamidopyrrolidin-1-yl)-3-fluorobenzoic acid?
The InChIKey is HWWIUEFDYUFJNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O3/c1-8(17)15-9-5-6-16(7-9)12-10(13(18)19)3-2-4-11(12)14/h2-4,9H,5-7H2,1H3,(H,15,17)(H,18,19).
What are the key properties of 2-(3-acetamidopyrrolidin-1-yl)-3-fluorobenzoic acid?
2-(3-acetamidopyrrolidin-1-yl)-3-fluorobenzoic acid has a molecular weight of 266.27 g/mol, XLogP of 1.24, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-acetamidopyrrolidin-1-yl)-3-fluorobenzoic acid is sourced from PubChem (CID 113402378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).