4-methyl-N-(3-oxocyclohexen-1-yl)pyrrolidine-2-carboxamide

C12H18N2O2 — CID 123611945

IUPAC4-methyl-N-(3-oxocyclohexen-1-yl)pyrrolidine-2-carboxamide
SMILESCC1CNC(C(=O)NC2=CC(=O)CCC2)C1
InChIInChI=1S/C12H18N2O2/c1-8-5-11(13-7-8)12(16)14-9-3-2-4-10(15)6-9/h6,8,11,13H,2-5,7H2,1H3,(H,14,16)
InChIKeyMXLZRDVRXFDVCH-UHFFFAOYSA-N
MW222.29 g/mol
LogP0.74
Rot. Bonds2

About 4-methyl-N-(3-oxocyclohexen-1-yl)pyrrolidine-2-carboxamide

4-methyl-N-(3-oxocyclohexen-1-yl)pyrrolidine-2-carboxamide (PubChem CID 123611945) has the molecular formula C12H18N2O2 and a molecular weight of 222.29 g/mol. Its IUPAC name is 4-methyl-N-(3-oxocyclohexen-1-yl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name4-methyl-N-(3-oxocyclohexen-1-yl)pyrrolidine-2-carboxamide
PubChem CID123611945
Molecular FormulaC12H18N2O2
Molecular Weight222.29 g/mol
Exact Mass222.14
IUPAC Name4-methyl-N-(3-oxocyclohexen-1-yl)pyrrolidine-2-carboxamide
SMILESCC1CNC(C(=O)NC2=CC(=O)CCC2)C1
InChIInChI=1S/C12H18N2O2/c1-8-5-11(13-7-8)12(16)14-9-3-2-4-10(15)6-9/h6,8,11,13H,2-5,7H2,1H3,(H,14,16)
InChIKeyMXLZRDVRXFDVCH-UHFFFAOYSA-N
XLogP0.74
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-(3-oxocyclohexen-1-yl)pyrrolidine-2-carboxamide?
The IUPAC name of 4-methyl-N-(3-oxocyclohexen-1-yl)pyrrolidine-2-carboxamide (CID 123611945) is 4-methyl-N-(3-oxocyclohexen-1-yl)pyrrolidine-2-carboxamide.
What is the SMILES notation for 4-methyl-N-(3-oxocyclohexen-1-yl)pyrrolidine-2-carboxamide?
The canonical SMILES for 4-methyl-N-(3-oxocyclohexen-1-yl)pyrrolidine-2-carboxamide is CC1CNC(C(=O)NC2=CC(=O)CCC2)C1.
What is the InChIKey of 4-methyl-N-(3-oxocyclohexen-1-yl)pyrrolidine-2-carboxamide?
The InChIKey is MXLZRDVRXFDVCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2/c1-8-5-11(13-7-8)12(16)14-9-3-2-4-10(15)6-9/h6,8,11,13H,2-5,7H2,1H3,(H,14,16).
What are the key properties of 4-methyl-N-(3-oxocyclohexen-1-yl)pyrrolidine-2-carboxamide?
4-methyl-N-(3-oxocyclohexen-1-yl)pyrrolidine-2-carboxamide has a molecular weight of 222.29 g/mol, XLogP of 0.74, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-(3-oxocyclohexen-1-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 123611945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).