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

C14H14FN3O3 — CID 102782955

IUPAC1-[(2-cyano-4-fluorophenyl)carbamoyl]-3-methylpyrrolidine-2-carboxylic acid
SMILESCC1CCN(C(=O)Nc2ccc(F)cc2C#N)C1C(=O)O
InChIInChI=1S/C14H14FN3O3/c1-8-4-5-18(12(8)13(19)20)14(21)17-11-3-2-10(15)6-9(11)7-16/h2-3,6,8,12H,4-5H2,1H3,(H,17,21)(H,19,20)
InChIKeyNSUBADKRSMXKEX-UHFFFAOYSA-N
MW291.28 g/mol
LogP2.02
Rot. Bonds2

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

1-[(2-cyano-4-fluorophenyl)carbamoyl]-3-methylpyrrolidine-2-carboxylic acid (PubChem CID 102782955) has the molecular formula C14H14FN3O3 and a molecular weight of 291.28 g/mol. Its IUPAC name is 1-[(2-cyano-4-fluorophenyl)carbamoyl]-3-methylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(2-cyano-4-fluorophenyl)carbamoyl]-3-methylpyrrolidine-2-carboxylic acid
PubChem CID102782955
Molecular FormulaC14H14FN3O3
Molecular Weight291.28 g/mol
Exact Mass291.10
IUPAC Name1-[(2-cyano-4-fluorophenyl)carbamoyl]-3-methylpyrrolidine-2-carboxylic acid
SMILESCC1CCN(C(=O)Nc2ccc(F)cc2C#N)C1C(=O)O
InChIInChI=1S/C14H14FN3O3/c1-8-4-5-18(12(8)13(19)20)14(21)17-11-3-2-10(15)6-9(11)7-16/h2-3,6,8,12H,4-5H2,1H3,(H,17,21)(H,19,20)
InChIKeyNSUBADKRSMXKEX-UHFFFAOYSA-N
XLogP2.02
TPSA93.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.28
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-cyano-4-fluorophenyl)-4-methylpiperidine-1-carboxamide
CID 78839686
1-[(2-cyano-4-fluorophenyl)carbamoyl]piperidine-4-carboxylic acid
CID 82017015
1-[(2-cyano-4-fluorophenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 82015860
1-[(3-chloro-4-cyanophenyl)carbamoyl]-3-methylpyrrolidine-2-carboxylic acid
CID 102781746
4-[(2-cyano-4-fluorophenyl)carbamoyl]thiomorpholine-3-carboxylic acid
CID 82906656
1-[(2-cyano-3-methylphenyl)carbamoyl]-3-methylpyrrolidine-2-carboxylic acid
CID 107799927
N-(2-cyano-4-fluorophenyl)pyrrolidine-1-carboxamide
CID 78839911
cis-(1R,3S)-3-[(2-cyano-4-fluorophenyl)carbamoylamino]cyclopentane-1-carboxylic acid
CID 106319928
3-methyl-1-[(3,4,5-trifluorophenyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 102782533
1-[(2-fluoro-4-methylphenyl)carbamoyl]-3-methylpiperidine-2-carboxylic acid
CID 107071284
1-(4-fluoro-2-methylbenzoyl)-3-methylpyrrolidine-2-carboxylic acid
CID 102775873
(2S,3S)-1-[(3-chloro-4-cyano-2-methylphenyl)carbamoyl]-3-hydroxypyrrolidine-2-carboxylic acid
CID 59754294

Frequently Asked Questions

What is the IUPAC name of 1-[(2-cyano-4-fluorophenyl)carbamoyl]-3-methylpyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[(2-cyano-4-fluorophenyl)carbamoyl]-3-methylpyrrolidine-2-carboxylic acid (CID 102782955) is 1-[(2-cyano-4-fluorophenyl)carbamoyl]-3-methylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[(2-cyano-4-fluorophenyl)carbamoyl]-3-methylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[(2-cyano-4-fluorophenyl)carbamoyl]-3-methylpyrrolidine-2-carboxylic acid is CC1CCN(C(=O)Nc2ccc(F)cc2C#N)C1C(=O)O.
What is the InChIKey of 1-[(2-cyano-4-fluorophenyl)carbamoyl]-3-methylpyrrolidine-2-carboxylic acid?
The InChIKey is NSUBADKRSMXKEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FN3O3/c1-8-4-5-18(12(8)13(19)20)14(21)17-11-3-2-10(15)6-9(11)7-16/h2-3,6,8,12H,4-5H2,1H3,(H,17,21)(H,19,20).
What are the key properties of 1-[(2-cyano-4-fluorophenyl)carbamoyl]-3-methylpyrrolidine-2-carboxylic acid?
1-[(2-cyano-4-fluorophenyl)carbamoyl]-3-methylpyrrolidine-2-carboxylic acid has a molecular weight of 291.28 g/mol, XLogP of 2.02, 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]-3-methylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 102782955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).