1-(2-carbamoyl-3-fluorophenyl)pyrrolidine-2-carboxylic acid

C12H13FN2O3 — CID 79513371

IUPAC1-(2-carbamoyl-3-fluorophenyl)pyrrolidine-2-carboxylic acid
SMILESNC(=O)c1c(F)cccc1N1CCCC1C(=O)O
InChIInChI=1S/C12H13FN2O3/c13-7-3-1-4-8(10(7)11(14)16)15-6-2-5-9(15)12(17)18/h1,3-4,9H,2,5-6H2,(H2,14,16)(H,17,18)
InChIKeyFYFQAPOVHYWHRG-UHFFFAOYSA-N
MW252.24 g/mol
LogP0.98
Rot. Bonds3

About 1-(2-carbamoyl-3-fluorophenyl)pyrrolidine-2-carboxylic acid

1-(2-carbamoyl-3-fluorophenyl)pyrrolidine-2-carboxylic acid (PubChem CID 79513371) has the molecular formula C12H13FN2O3 and a molecular weight of 252.24 g/mol. Its IUPAC name is 1-(2-carbamoyl-3-fluorophenyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(2-carbamoyl-3-fluorophenyl)pyrrolidine-2-carboxylic acid
PubChem CID79513371
Molecular FormulaC12H13FN2O3
Molecular Weight252.24 g/mol
Exact Mass252.09
IUPAC Name1-(2-carbamoyl-3-fluorophenyl)pyrrolidine-2-carboxylic acid
SMILESNC(=O)c1c(F)cccc1N1CCCC1C(=O)O
InChIInChI=1S/C12H13FN2O3/c13-7-3-1-4-8(10(7)11(14)16)15-6-2-5-9(15)12(17)18/h1,3-4,9H,2,5-6H2,(H2,14,16)(H,17,18)
InChIKeyFYFQAPOVHYWHRG-UHFFFAOYSA-N
XLogP0.98
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.24
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2-carbamoyl-3-fluorophenyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-(2-carbamoyl-3-fluorophenyl)pyrrolidine-2-carboxylic acid (CID 79513371) is 1-(2-carbamoyl-3-fluorophenyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-(2-carbamoyl-3-fluorophenyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-(2-carbamoyl-3-fluorophenyl)pyrrolidine-2-carboxylic acid is NC(=O)c1c(F)cccc1N1CCCC1C(=O)O.
What is the InChIKey of 1-(2-carbamoyl-3-fluorophenyl)pyrrolidine-2-carboxylic acid?
The InChIKey is FYFQAPOVHYWHRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2O3/c13-7-3-1-4-8(10(7)11(14)16)15-6-2-5-9(15)12(17)18/h1,3-4,9H,2,5-6H2,(H2,14,16)(H,17,18).
What are the key properties of 1-(2-carbamoyl-3-fluorophenyl)pyrrolidine-2-carboxylic acid?
1-(2-carbamoyl-3-fluorophenyl)pyrrolidine-2-carboxylic acid has a molecular weight of 252.24 g/mol, XLogP of 0.98, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-carbamoyl-3-fluorophenyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 79513371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).