(3S)-3-(cyclohexylmethyl)-5-imino-1-methylpyrrolidin-2-one

C12H20N2O — CID 91426844

IUPAC(3S)-3-(cyclohexylmethyl)-5-imino-1-methylpyrrolidin-2-one
SMILES[H]/N=C1/C[C@H](CC2CCCCC2)C(=O)N1C
InChIInChI=1S/C12H20N2O/c1-14-11(13)8-10(12(14)15)7-9-5-3-2-4-6-9/h9-10,13H,2-8H2,1H3/b13-11-/t10-/m0/s1
InChIKeyJEYFUABLXYQEMG-KAMHRAILSA-N
MW208.30 g/mol
LogP2.41
Rot. Bonds2

About (3S)-3-(cyclohexylmethyl)-5-imino-1-methylpyrrolidin-2-one

(3S)-3-(cyclohexylmethyl)-5-imino-1-methylpyrrolidin-2-one (PubChem CID 91426844) has the molecular formula C12H20N2O and a molecular weight of 208.30 g/mol. Its IUPAC name is (3S)-3-(cyclohexylmethyl)-5-imino-1-methylpyrrolidin-2-one.

Molecular Properties

Compound Name(3S)-3-(cyclohexylmethyl)-5-imino-1-methylpyrrolidin-2-one
PubChem CID91426844
Molecular FormulaC12H20N2O
Molecular Weight208.30 g/mol
Exact Mass208.16
IUPAC Name(3S)-3-(cyclohexylmethyl)-5-imino-1-methylpyrrolidin-2-one
SMILES[H]/N=C1/C[C@H](CC2CCCCC2)C(=O)N1C
InChIInChI=1S/C12H20N2O/c1-14-11(13)8-10(12(14)15)7-9-5-3-2-4-6-9/h9-10,13H,2-8H2,1H3/b13-11-/t10-/m0/s1
InChIKeyJEYFUABLXYQEMG-KAMHRAILSA-N
XLogP2.41
TPSA44.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(cyclohexylmethyl)-5-imino-1-methylpyrrolidin-2-one?
The IUPAC name of (3S)-3-(cyclohexylmethyl)-5-imino-1-methylpyrrolidin-2-one (CID 91426844) is (3S)-3-(cyclohexylmethyl)-5-imino-1-methylpyrrolidin-2-one.
What is the SMILES notation for (3S)-3-(cyclohexylmethyl)-5-imino-1-methylpyrrolidin-2-one?
The canonical SMILES for (3S)-3-(cyclohexylmethyl)-5-imino-1-methylpyrrolidin-2-one is [H]/N=C1/C[C@H](CC2CCCCC2)C(=O)N1C.
What is the InChIKey of (3S)-3-(cyclohexylmethyl)-5-imino-1-methylpyrrolidin-2-one?
The InChIKey is JEYFUABLXYQEMG-KAMHRAILSA-N. The full InChI is InChI=1S/C12H20N2O/c1-14-11(13)8-10(12(14)15)7-9-5-3-2-4-6-9/h9-10,13H,2-8H2,1H3/b13-11-/t10-/m0/s1.
What are the key properties of (3S)-3-(cyclohexylmethyl)-5-imino-1-methylpyrrolidin-2-one?
(3S)-3-(cyclohexylmethyl)-5-imino-1-methylpyrrolidin-2-one has a molecular weight of 208.30 g/mol, XLogP of 2.41, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(cyclohexylmethyl)-5-imino-1-methylpyrrolidin-2-one is sourced from PubChem (CID 91426844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).