1-[(3-methylphenyl)carbamoyl]pyrrolidine-2-carboxylic acid

C13H16N2O3 — CID 16769622

IUPAC1-[(3-methylphenyl)carbamoyl]pyrrolidine-2-carboxylic acid
SMILESCc1cccc(NC(=O)N2CCCC2C(=O)O)c1
InChIInChI=1S/C13H16N2O3/c1-9-4-2-5-10(8-9)14-13(18)15-7-3-6-11(15)12(16)17/h2,4-5,8,11H,3,6-7H2,1H3,(H,14,18)(H,16,17)
InChIKeyIYDWIEKTZDGAEQ-UHFFFAOYSA-N
MW248.28 g/mol
LogP2.08
Rot. Bonds2

About 1-[(3-methylphenyl)carbamoyl]pyrrolidine-2-carboxylic acid

1-[(3-methylphenyl)carbamoyl]pyrrolidine-2-carboxylic acid (PubChem CID 16769622) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is 1-[(3-methylphenyl)carbamoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(3-methylphenyl)carbamoyl]pyrrolidine-2-carboxylic acid
PubChem CID16769622
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Name1-[(3-methylphenyl)carbamoyl]pyrrolidine-2-carboxylic acid
SMILESCc1cccc(NC(=O)N2CCCC2C(=O)O)c1
InChIInChI=1S/C13H16N2O3/c1-9-4-2-5-10(8-9)14-13(18)15-7-3-6-11(15)12(16)17/h2,4-5,8,11H,3,6-7H2,1H3,(H,14,18)(H,16,17)
InChIKeyIYDWIEKTZDGAEQ-UHFFFAOYSA-N
XLogP2.08
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-methylphenyl)carbamoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[(3-methylphenyl)carbamoyl]pyrrolidine-2-carboxylic acid (CID 16769622) is 1-[(3-methylphenyl)carbamoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[(3-methylphenyl)carbamoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[(3-methylphenyl)carbamoyl]pyrrolidine-2-carboxylic acid is Cc1cccc(NC(=O)N2CCCC2C(=O)O)c1.
What is the InChIKey of 1-[(3-methylphenyl)carbamoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is IYDWIEKTZDGAEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3/c1-9-4-2-5-10(8-9)14-13(18)15-7-3-6-11(15)12(16)17/h2,4-5,8,11H,3,6-7H2,1H3,(H,14,18)(H,16,17).
What are the key properties of 1-[(3-methylphenyl)carbamoyl]pyrrolidine-2-carboxylic acid?
1-[(3-methylphenyl)carbamoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 248.28 g/mol, XLogP of 2.08, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methylphenyl)carbamoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 16769622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).