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

C13H12FN3O3 — CID 82015860

IUPAC1-[(2-cyano-4-fluorophenyl)carbamoyl]pyrrolidine-3-carboxylic acid
SMILESN#Cc1cc(F)ccc1NC(=O)N1CCC(C(=O)O)C1
InChIInChI=1S/C13H12FN3O3/c14-10-1-2-11(9(5-10)6-15)16-13(20)17-4-3-8(7-17)12(18)19/h1-2,5,8H,3-4,7H2,(H,16,20)(H,18,19)
InChIKeyXEQLVOMHJURJTC-UHFFFAOYSA-N
MW277.25 g/mol
LogP1.64
Rot. Bonds2

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

1-[(2-cyano-4-fluorophenyl)carbamoyl]pyrrolidine-3-carboxylic acid (PubChem CID 82015860) has the molecular formula C13H12FN3O3 and a molecular weight of 277.25 g/mol. Its IUPAC name is 1-[(2-cyano-4-fluorophenyl)carbamoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(2-cyano-4-fluorophenyl)carbamoyl]pyrrolidine-3-carboxylic acid
PubChem CID82015860
Molecular FormulaC13H12FN3O3
Molecular Weight277.25 g/mol
Exact Mass277.09
IUPAC Name1-[(2-cyano-4-fluorophenyl)carbamoyl]pyrrolidine-3-carboxylic acid
SMILESN#Cc1cc(F)ccc1NC(=O)N1CCC(C(=O)O)C1
InChIInChI=1S/C13H12FN3O3/c14-10-1-2-11(9(5-10)6-15)16-13(20)17-4-3-8(7-17)12(18)19/h1-2,5,8H,3-4,7H2,(H,16,20)(H,18,19)
InChIKeyXEQLVOMHJURJTC-UHFFFAOYSA-N
XLogP1.64
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 ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2-cyano-4-fluorophenyl)carbamoyl]piperidine-4-carboxylic acid
CID 82017015
N-(2-cyano-4-fluorophenyl)pyrrolidine-1-carboxamide
CID 78839911
N-(2-cyano-4-fluorophenyl)-4-methylpiperidine-1-carboxamide
CID 78839686
(3S)-1-[(4-bromo-2-cyanophenyl)carbamoyl]piperidine-3-carboxylic acid
CID 82698088
1-[(2,4-difluorophenyl)carbamoyl]piperidine-4-carboxylic acid
CID 16770140
1-[(2-cyano-4-fluorophenyl)carbamoyl]-3-methylpyrrolidine-2-carboxylic acid
CID 102782955
1-[(2-fluoro-4-nitrophenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 63031918
N-(2-cyano-4-fluorophenyl)-4-(oxolane-2-carbonyl)piperazine-1-carboxamide
CID 78839934
1-[(2-bromo-4-fluorophenyl)carbamoyl]piperidine-3-carboxylic acid
CID 43318584
cis-(1R,3S)-3-[(2-cyano-4-fluorophenyl)carbamoylamino]cyclopentane-1-carboxylic acid
CID 106319928
4-[(2-cyano-4-fluorophenyl)carbamoyl]thiomorpholine-3-carboxylic acid
CID 82906656
1-[(2-cyano-4-fluorophenyl)methyl]pyrrolidine-3-carboxylic acid
CID 63289430

Frequently Asked Questions

What is the IUPAC name of 1-[(2-cyano-4-fluorophenyl)carbamoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[(2-cyano-4-fluorophenyl)carbamoyl]pyrrolidine-3-carboxylic acid (CID 82015860) is 1-[(2-cyano-4-fluorophenyl)carbamoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[(2-cyano-4-fluorophenyl)carbamoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[(2-cyano-4-fluorophenyl)carbamoyl]pyrrolidine-3-carboxylic acid is N#Cc1cc(F)ccc1NC(=O)N1CCC(C(=O)O)C1.
What is the InChIKey of 1-[(2-cyano-4-fluorophenyl)carbamoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is XEQLVOMHJURJTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FN3O3/c14-10-1-2-11(9(5-10)6-15)16-13(20)17-4-3-8(7-17)12(18)19/h1-2,5,8H,3-4,7H2,(H,16,20)(H,18,19).
What are the key properties of 1-[(2-cyano-4-fluorophenyl)carbamoyl]pyrrolidine-3-carboxylic acid?
1-[(2-cyano-4-fluorophenyl)carbamoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 277.25 g/mol, XLogP of 1.64, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-cyano-4-fluorophenyl)carbamoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 82015860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).