(2S)-1-[(3-cyano-4-fluorophenyl)carbamoyl]pyrrolidine-2-carboxylic acid

C13H12FN3O3 — CID 62316004

IUPAC(2S)-1-[(3-cyano-4-fluorophenyl)carbamoyl]pyrrolidine-2-carboxylic acid
SMILESN#Cc1cc(NC(=O)N2CCC[C@H]2C(=O)O)ccc1F
InChIInChI=1S/C13H12FN3O3/c14-10-4-3-9(6-8(10)7-15)16-13(20)17-5-1-2-11(17)12(18)19/h3-4,6,11H,1-2,5H2,(H,16,20)(H,18,19)/t11-/m0/s1
InChIKeyPYCPOVSVGKBEGA-NSHDSACASA-N
MW277.25 g/mol
LogP1.78
Rot. Bonds2

About (2S)-1-[(3-cyano-4-fluorophenyl)carbamoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[(3-cyano-4-fluorophenyl)carbamoyl]pyrrolidine-2-carboxylic acid (PubChem CID 62316004) has the molecular formula C13H12FN3O3 and a molecular weight of 277.25 g/mol. Its IUPAC name is (2S)-1-[(3-cyano-4-fluorophenyl)carbamoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(3-cyano-4-fluorophenyl)carbamoyl]pyrrolidine-2-carboxylic acid
PubChem CID62316004
Molecular FormulaC13H12FN3O3
Molecular Weight277.25 g/mol
Exact Mass277.09
IUPAC Name(2S)-1-[(3-cyano-4-fluorophenyl)carbamoyl]pyrrolidine-2-carboxylic acid
SMILESN#Cc1cc(NC(=O)N2CCC[C@H]2C(=O)O)ccc1F
InChIInChI=1S/C13H12FN3O3/c14-10-4-3-9(6-8(10)7-15)16-13(20)17-5-1-2-11(17)12(18)19/h3-4,6,11H,1-2,5H2,(H,16,20)(H,18,19)/t11-/m0/s1
InChIKeyPYCPOVSVGKBEGA-NSHDSACASA-N
XLogP1.78
TPSA93.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.25
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-1-[(3,4-dicyanophenyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 107792036
1-[(3,4-difluorophenyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 61185440
(2R)-1-[(4-bromo-3-fluorophenyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 79006578
(2R)-1-[(4-fluoro-3-methoxyphenyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 104979945
1-[(3,5-difluorophenyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 61189559
(2S)-1-(2,3-dihydro-1H-inden-5-ylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 61185659
(2S)-1-[(3,4-dichlorophenyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 61137254
(2S)-1-[(4-bromo-2-cyanophenyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 82703835
(2R)-1-[(4-iodophenyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 55149678
1-[(3-fluorophenyl)carbamoyl]piperidine-2-carboxylic acid
CID 54980760
1-[(3,5-dichloro-4-fluorophenyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 107576464
1-[(3-bromo-4-methylphenyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 63334627

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(3-cyano-4-fluorophenyl)carbamoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[(3-cyano-4-fluorophenyl)carbamoyl]pyrrolidine-2-carboxylic acid (CID 62316004) is (2S)-1-[(3-cyano-4-fluorophenyl)carbamoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(3-cyano-4-fluorophenyl)carbamoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(3-cyano-4-fluorophenyl)carbamoyl]pyrrolidine-2-carboxylic acid is N#Cc1cc(NC(=O)N2CCC[C@H]2C(=O)O)ccc1F.
What is the InChIKey of (2S)-1-[(3-cyano-4-fluorophenyl)carbamoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is PYCPOVSVGKBEGA-NSHDSACASA-N. The full InChI is InChI=1S/C13H12FN3O3/c14-10-4-3-9(6-8(10)7-15)16-13(20)17-5-1-2-11(17)12(18)19/h3-4,6,11H,1-2,5H2,(H,16,20)(H,18,19)/t11-/m0/s1.
What are the key properties of (2S)-1-[(3-cyano-4-fluorophenyl)carbamoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[(3-cyano-4-fluorophenyl)carbamoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 277.25 g/mol, XLogP of 1.78, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(3-cyano-4-fluorophenyl)carbamoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 62316004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).