1-[(4-cyanophenyl)methylcarbamoyl]-2-methylpyrrolidine-3-carboxylic acid

C15H17N3O3 — CID 79377623

IUPAC1-[(4-cyanophenyl)methylcarbamoyl]-2-methylpyrrolidine-3-carboxylic acid
SMILESCC1C(C(=O)O)CCN1C(=O)NCc1ccc(C#N)cc1
InChIInChI=1S/C15H17N3O3/c1-10-13(14(19)20)6-7-18(10)15(21)17-9-12-4-2-11(8-16)3-5-12/h2-5,10,13H,6-7,9H2,1H3,(H,17,21)(H,19,20)
InChIKeyGZJJVNJHNFGUGX-UHFFFAOYSA-N
MW287.32 g/mol
LogP1.56
Rot. Bonds3

About 1-[(4-cyanophenyl)methylcarbamoyl]-2-methylpyrrolidine-3-carboxylic acid

1-[(4-cyanophenyl)methylcarbamoyl]-2-methylpyrrolidine-3-carboxylic acid (PubChem CID 79377623) has the molecular formula C15H17N3O3 and a molecular weight of 287.32 g/mol. Its IUPAC name is 1-[(4-cyanophenyl)methylcarbamoyl]-2-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(4-cyanophenyl)methylcarbamoyl]-2-methylpyrrolidine-3-carboxylic acid
PubChem CID79377623
Molecular FormulaC15H17N3O3
Molecular Weight287.32 g/mol
Exact Mass287.13
IUPAC Name1-[(4-cyanophenyl)methylcarbamoyl]-2-methylpyrrolidine-3-carboxylic acid
SMILESCC1C(C(=O)O)CCN1C(=O)NCc1ccc(C#N)cc1
InChIInChI=1S/C15H17N3O3/c1-10-13(14(19)20)6-7-18(10)15(21)17-9-12-4-2-11(8-16)3-5-12/h2-5,10,13H,6-7,9H2,1H3,(H,17,21)(H,19,20)
InChIKeyGZJJVNJHNFGUGX-UHFFFAOYSA-N
XLogP1.56
TPSA93.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-1-[(4-cyanophenyl)methylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 57257451
1-[(4-cyanophenyl)methylcarbamoyl]piperidine-3-carboxylic acid
CID 62269126
2-[(4-cyanophenyl)methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 54936404
1-[(2-chlorophenyl)methylcarbamoyl]-2-methylpyrrolidine-3-carboxylic acid
CID 79382598
1-[2-(4-chlorophenyl)ethylcarbamoyl]-2-methylpyrrolidine-3-carboxylic acid
CID 79376864
3-[(4-cyanophenyl)methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 64835964
1-(1H-imidazol-2-ylmethylcarbamoyl)-2-methylpyrrolidine-3-carboxylic acid
CID 79383293
1-[(4-bromophenyl)methylcarbamoyl]-3-methylpyrrolidine-2-carboxylic acid
CID 102781705
N-[(4-cyanophenyl)methyl]-2,2-dimethylcyclopropane-1-carboxamide
CID 113319928
N-[(4-cyanophenyl)methyl]-4-methylpyrrolidine-3-carboxamide
CID 63715120
N-[(4-cyanophenyl)methyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetamide
CID 134035362
1-[(4-fluorophenyl)methylcarbamoyl]-4-methylpiperidine-2-carboxylic acid
CID 114425178

Frequently Asked Questions

What is the IUPAC name of 1-[(4-cyanophenyl)methylcarbamoyl]-2-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[(4-cyanophenyl)methylcarbamoyl]-2-methylpyrrolidine-3-carboxylic acid (CID 79377623) is 1-[(4-cyanophenyl)methylcarbamoyl]-2-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[(4-cyanophenyl)methylcarbamoyl]-2-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[(4-cyanophenyl)methylcarbamoyl]-2-methylpyrrolidine-3-carboxylic acid is CC1C(C(=O)O)CCN1C(=O)NCc1ccc(C#N)cc1.
What is the InChIKey of 1-[(4-cyanophenyl)methylcarbamoyl]-2-methylpyrrolidine-3-carboxylic acid?
The InChIKey is GZJJVNJHNFGUGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O3/c1-10-13(14(19)20)6-7-18(10)15(21)17-9-12-4-2-11(8-16)3-5-12/h2-5,10,13H,6-7,9H2,1H3,(H,17,21)(H,19,20).
What are the key properties of 1-[(4-cyanophenyl)methylcarbamoyl]-2-methylpyrrolidine-3-carboxylic acid?
1-[(4-cyanophenyl)methylcarbamoyl]-2-methylpyrrolidine-3-carboxylic acid has a molecular weight of 287.32 g/mol, XLogP of 1.56, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-cyanophenyl)methylcarbamoyl]-2-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 79377623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).