N-butan-2-yl-1-(5-chloro-2-methylphenyl)-2-oxopyrrolidine-3-carboxamide

C16H21ClN2O2 — CID 46744134

IUPACN-butan-2-yl-1-(5-chloro-2-methylphenyl)-2-oxopyrrolidine-3-carboxamide
SMILESCCC(C)NC(=O)C1CCN(c2cc(Cl)ccc2C)C1=O
InChIInChI=1S/C16H21ClN2O2/c1-4-11(3)18-15(20)13-7-8-19(16(13)21)14-9-12(17)6-5-10(14)2/h5-6,9,11,13H,4,7-8H2,1-3H3,(H,18,20)
InChIKeyOMSZIVRPKXKFPZ-UHFFFAOYSA-N
MW308.81 g/mol
LogP2.92
Rot. Bonds4

About N-butan-2-yl-1-(5-chloro-2-methylphenyl)-2-oxopyrrolidine-3-carboxamide

N-butan-2-yl-1-(5-chloro-2-methylphenyl)-2-oxopyrrolidine-3-carboxamide (PubChem CID 46744134) has the molecular formula C16H21ClN2O2 and a molecular weight of 308.81 g/mol. Its IUPAC name is N-butan-2-yl-1-(5-chloro-2-methylphenyl)-2-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-butan-2-yl-1-(5-chloro-2-methylphenyl)-2-oxopyrrolidine-3-carboxamide
PubChem CID46744134
Molecular FormulaC16H21ClN2O2
Molecular Weight308.81 g/mol
Exact Mass308.13
IUPAC NameN-butan-2-yl-1-(5-chloro-2-methylphenyl)-2-oxopyrrolidine-3-carboxamide
SMILESCCC(C)NC(=O)C1CCN(c2cc(Cl)ccc2C)C1=O
InChIInChI=1S/C16H21ClN2O2/c1-4-11(3)18-15(20)13-7-8-19(16(13)21)14-9-12(17)6-5-10(14)2/h5-6,9,11,13H,4,7-8H2,1-3H3,(H,18,20)
InChIKeyOMSZIVRPKXKFPZ-UHFFFAOYSA-N
XLogP2.92
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.81
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-1-(5-chloro-2-methylphenyl)-2-oxopyrrolidine-3-carboxamide?
The IUPAC name of N-butan-2-yl-1-(5-chloro-2-methylphenyl)-2-oxopyrrolidine-3-carboxamide (CID 46744134) is N-butan-2-yl-1-(5-chloro-2-methylphenyl)-2-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for N-butan-2-yl-1-(5-chloro-2-methylphenyl)-2-oxopyrrolidine-3-carboxamide?
The canonical SMILES for N-butan-2-yl-1-(5-chloro-2-methylphenyl)-2-oxopyrrolidine-3-carboxamide is CCC(C)NC(=O)C1CCN(c2cc(Cl)ccc2C)C1=O.
What is the InChIKey of N-butan-2-yl-1-(5-chloro-2-methylphenyl)-2-oxopyrrolidine-3-carboxamide?
The InChIKey is OMSZIVRPKXKFPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN2O2/c1-4-11(3)18-15(20)13-7-8-19(16(13)21)14-9-12(17)6-5-10(14)2/h5-6,9,11,13H,4,7-8H2,1-3H3,(H,18,20).
What are the key properties of N-butan-2-yl-1-(5-chloro-2-methylphenyl)-2-oxopyrrolidine-3-carboxamide?
N-butan-2-yl-1-(5-chloro-2-methylphenyl)-2-oxopyrrolidine-3-carboxamide has a molecular weight of 308.81 g/mol, XLogP of 2.92, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-1-(5-chloro-2-methylphenyl)-2-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 46744134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).