(3R)-N-(cyanomethyl)-N-cyclopropyl-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide

C17H19N3O2 — CID 52782470

IUPAC(3R)-N-(cyanomethyl)-N-cyclopropyl-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCc1ccc(N2C[C@H](C(=O)N(CC#N)C3CC3)CC2=O)cc1
InChIInChI=1S/C17H19N3O2/c1-12-2-4-15(5-3-12)20-11-13(10-16(20)21)17(22)19(9-8-18)14-6-7-14/h2-5,13-14H,6-7,9-11H2,1H3/t13-/m1/s1
InChIKeyXDOCYRMQQXXCRH-CYBMUJFWSA-N
MW297.36 g/mol
LogP1.86
Rot. Bonds4

About (3R)-N-(cyanomethyl)-N-cyclopropyl-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide

(3R)-N-(cyanomethyl)-N-cyclopropyl-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 52782470) has the molecular formula C17H19N3O2 and a molecular weight of 297.36 g/mol. Its IUPAC name is (3R)-N-(cyanomethyl)-N-cyclopropyl-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-(cyanomethyl)-N-cyclopropyl-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
PubChem CID52782470
Molecular FormulaC17H19N3O2
Molecular Weight297.36 g/mol
Exact Mass297.15
IUPAC Name(3R)-N-(cyanomethyl)-N-cyclopropyl-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCc1ccc(N2C[C@H](C(=O)N(CC#N)C3CC3)CC2=O)cc1
InChIInChI=1S/C17H19N3O2/c1-12-2-4-15(5-3-12)20-11-13(10-16(20)21)17(22)19(9-8-18)14-6-7-14/h2-5,13-14H,6-7,9-11H2,1H3/t13-/m1/s1
InChIKeyXDOCYRMQQXXCRH-CYBMUJFWSA-N
XLogP1.86
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-N-(cyanomethyl)-N-cyclopropyl-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3R)-N-(cyanomethyl)-N-cyclopropyl-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide (CID 52782470) is (3R)-N-(cyanomethyl)-N-cyclopropyl-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3R)-N-(cyanomethyl)-N-cyclopropyl-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3R)-N-(cyanomethyl)-N-cyclopropyl-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide is Cc1ccc(N2C[C@H](C(=O)N(CC#N)C3CC3)CC2=O)cc1.
What is the InChIKey of (3R)-N-(cyanomethyl)-N-cyclopropyl-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is XDOCYRMQQXXCRH-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H19N3O2/c1-12-2-4-15(5-3-12)20-11-13(10-16(20)21)17(22)19(9-8-18)14-6-7-14/h2-5,13-14H,6-7,9-11H2,1H3/t13-/m1/s1.
What are the key properties of (3R)-N-(cyanomethyl)-N-cyclopropyl-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide?
(3R)-N-(cyanomethyl)-N-cyclopropyl-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 297.36 g/mol, XLogP of 1.86, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-(cyanomethyl)-N-cyclopropyl-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 52782470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).