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

C15H17N3O3 — CID 102782910

IUPAC1-[(2-cyanophenyl)-methylcarbamoyl]-3-methylpyrrolidine-2-carboxylic acid
SMILESCC1CCN(C(=O)N(C)c2ccccc2C#N)C1C(=O)O
InChIInChI=1S/C15H17N3O3/c1-10-7-8-18(13(10)14(19)20)15(21)17(2)12-6-4-3-5-11(12)9-16/h3-6,10,13H,7-8H2,1-2H3,(H,19,20)
InChIKeyURUOJAWTDKFKSG-UHFFFAOYSA-N
MW287.32 g/mol
LogP1.91
Rot. Bonds2

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

1-[(2-cyanophenyl)-methylcarbamoyl]-3-methylpyrrolidine-2-carboxylic acid (PubChem CID 102782910) has the molecular formula C15H17N3O3 and a molecular weight of 287.32 g/mol. Its IUPAC name is 1-[(2-cyanophenyl)-methylcarbamoyl]-3-methylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(2-cyanophenyl)-methylcarbamoyl]-3-methylpyrrolidine-2-carboxylic acid
PubChem CID102782910
Molecular FormulaC15H17N3O3
Molecular Weight287.32 g/mol
Exact Mass287.13
IUPAC Name1-[(2-cyanophenyl)-methylcarbamoyl]-3-methylpyrrolidine-2-carboxylic acid
SMILESCC1CCN(C(=O)N(C)c2ccccc2C#N)C1C(=O)O
InChIInChI=1S/C15H17N3O3/c1-10-7-8-18(13(10)14(19)20)15(21)17(2)12-6-4-3-5-11(12)9-16/h3-6,10,13H,7-8H2,1-2H3,(H,19,20)
InChIKeyURUOJAWTDKFKSG-UHFFFAOYSA-N
XLogP1.91
TPSA84.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-methyl-1-[methyl(2-phenylethyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 102782826
1-[(3-fluorophenyl)-methylcarbamoyl]-3-methylpyrrolidine-2-carboxylic acid
CID 102782431
2-[(2-cyanophenyl)-methylcarbamoyl]-4-methylcyclopentane-1-carboxylic acid
CID 114391197
3-methyl-1-[methyl(pyridin-2-ylmethyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 102781852
3-methyl-1-[methyl(2-pyridin-2-ylethyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 102781714
1-[(2-cyano-4-fluorophenyl)carbamoyl]-3-methylpyrrolidine-2-carboxylic acid
CID 102782955
1-[(3-chloro-4-cyanophenyl)carbamoyl]-3-methylpyrrolidine-2-carboxylic acid
CID 102781746
3-methyl-1-[methyl(pyridin-3-yl)carbamoyl]piperidine-2-carboxylic acid
CID 107071684
1-[cyclohexylmethyl(methyl)carbamoyl]-3-methylpyrrolidine-2-carboxylic acid
CID 102782013
3-methyl-1-[methyl-[(6-methyl-2-pyridinyl)methyl]carbamoyl]pyrrolidine-2-carboxylic acid
CID 102782902
1-[3-(dimethylamino)propyl-methylcarbamoyl]-3-methylpyrrolidine-2-carboxylic acid
CID 102782672
1-[(2-cyano-3-methylphenyl)carbamoyl]-3-methylpyrrolidine-2-carboxylic acid
CID 107799927

Frequently Asked Questions

What is the IUPAC name of 1-[(2-cyanophenyl)-methylcarbamoyl]-3-methylpyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[(2-cyanophenyl)-methylcarbamoyl]-3-methylpyrrolidine-2-carboxylic acid (CID 102782910) is 1-[(2-cyanophenyl)-methylcarbamoyl]-3-methylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[(2-cyanophenyl)-methylcarbamoyl]-3-methylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[(2-cyanophenyl)-methylcarbamoyl]-3-methylpyrrolidine-2-carboxylic acid is CC1CCN(C(=O)N(C)c2ccccc2C#N)C1C(=O)O.
What is the InChIKey of 1-[(2-cyanophenyl)-methylcarbamoyl]-3-methylpyrrolidine-2-carboxylic acid?
The InChIKey is URUOJAWTDKFKSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O3/c1-10-7-8-18(13(10)14(19)20)15(21)17(2)12-6-4-3-5-11(12)9-16/h3-6,10,13H,7-8H2,1-2H3,(H,19,20).
What are the key properties of 1-[(2-cyanophenyl)-methylcarbamoyl]-3-methylpyrrolidine-2-carboxylic acid?
1-[(2-cyanophenyl)-methylcarbamoyl]-3-methylpyrrolidine-2-carboxylic acid has a molecular weight of 287.32 g/mol, XLogP of 1.91, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-cyanophenyl)-methylcarbamoyl]-3-methylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 102782910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).