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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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).