2-[(3R,4R)-1-butyl-4-(methylsulfanylmethyl)-2-oxopyrrolidin-3-yl]-N-methylacetamide

C13H24N2O2S — CID 46902749

IUPAC2-[(3R,4R)-1-butyl-4-(methylsulfanylmethyl)-2-oxopyrrolidin-3-yl]-N-methylacetamide
SMILESCCCCN1C[C@H](CSC)[C@@H](CC(=O)NC)C1=O
InChIInChI=1S/C13H24N2O2S/c1-4-5-6-15-8-10(9-18-3)11(13(15)17)7-12(16)14-2/h10-11H,4-9H2,1-3H3,(H,14,16)/t10-,11-/m1/s1
InChIKeyKJJDYJUHNNUDGU-GHMZBOCLSA-N
MW272.41 g/mol
LogP1.36
Rot. Bonds7

About 2-[(3R,4R)-1-butyl-4-(methylsulfanylmethyl)-2-oxopyrrolidin-3-yl]-N-methylacetamide

2-[(3R,4R)-1-butyl-4-(methylsulfanylmethyl)-2-oxopyrrolidin-3-yl]-N-methylacetamide (PubChem CID 46902749) has the molecular formula C13H24N2O2S and a molecular weight of 272.41 g/mol. Its IUPAC name is 2-[(3R,4R)-1-butyl-4-(methylsulfanylmethyl)-2-oxopyrrolidin-3-yl]-N-methylacetamide.

Molecular Properties

Compound Name2-[(3R,4R)-1-butyl-4-(methylsulfanylmethyl)-2-oxopyrrolidin-3-yl]-N-methylacetamide
PubChem CID46902749
Molecular FormulaC13H24N2O2S
Molecular Weight272.41 g/mol
Exact Mass272.16
IUPAC Name2-[(3R,4R)-1-butyl-4-(methylsulfanylmethyl)-2-oxopyrrolidin-3-yl]-N-methylacetamide
SMILESCCCCN1C[C@H](CSC)[C@@H](CC(=O)NC)C1=O
InChIInChI=1S/C13H24N2O2S/c1-4-5-6-15-8-10(9-18-3)11(13(15)17)7-12(16)14-2/h10-11H,4-9H2,1-3H3,(H,14,16)/t10-,11-/m1/s1
InChIKeyKJJDYJUHNNUDGU-GHMZBOCLSA-N
XLogP1.36
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.41
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3R,4R)-1-cyclohexyl-4-(methylsulfanylmethyl)-2-oxopyrrolidin-3-yl]-N-methylacetamide
CID 46902748
2-[(3R,4R)-1-butyl-4-methyl-2-oxopyrrolidin-3-yl]-N-methylacetamide
CID 46902924
2-ethyl-N-[2-(1-nonyl-2,5-dioxo-pyrrolidin-3-yl)sulfanylethyl]hexanamide
CID 512848
2-[1-cyclohexyl-4-(methylsulfanylmethyl)-2-oxopyrrolidin-3-yl]-N-methylacetamide
CID 75248247
5-(3-butylsulfanyl-2,5-dioxopyrrolidin-1-yl)-N-methylpentanamide
CID 20760751
2-Piperidin-4-yl-2-propan-2-ylsulfanyl-1-pyrrolidin-1-ylethanone
CID 57742773
N-methyl-4-[(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)methyl]cyclohexane-1-carboxamide
CID 59428961
N-[[3-[(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)methyl]cyclohexyl]methyl]acetamide
CID 59811736
N-[[4-[(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)methyl]cyclohexyl]methyl]acetamide
CID 59811757
2-Methylsulfanyl-2-piperidin-4-yl-1-pyrrolidin-1-ylethanone
CID 70670016
3-Methylsulfanyl-3-propan-2-ylpyrrolidin-2-one
CID 91404730
N-[(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanylmethyl]-2-tritiocyclohexane-1-carboxamide
CID 117623817

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4R)-1-butyl-4-(methylsulfanylmethyl)-2-oxopyrrolidin-3-yl]-N-methylacetamide?
The IUPAC name of 2-[(3R,4R)-1-butyl-4-(methylsulfanylmethyl)-2-oxopyrrolidin-3-yl]-N-methylacetamide (CID 46902749) is 2-[(3R,4R)-1-butyl-4-(methylsulfanylmethyl)-2-oxopyrrolidin-3-yl]-N-methylacetamide.
What is the SMILES notation for 2-[(3R,4R)-1-butyl-4-(methylsulfanylmethyl)-2-oxopyrrolidin-3-yl]-N-methylacetamide?
The canonical SMILES for 2-[(3R,4R)-1-butyl-4-(methylsulfanylmethyl)-2-oxopyrrolidin-3-yl]-N-methylacetamide is CCCCN1C[C@H](CSC)[C@@H](CC(=O)NC)C1=O.
What is the InChIKey of 2-[(3R,4R)-1-butyl-4-(methylsulfanylmethyl)-2-oxopyrrolidin-3-yl]-N-methylacetamide?
The InChIKey is KJJDYJUHNNUDGU-GHMZBOCLSA-N. The full InChI is InChI=1S/C13H24N2O2S/c1-4-5-6-15-8-10(9-18-3)11(13(15)17)7-12(16)14-2/h10-11H,4-9H2,1-3H3,(H,14,16)/t10-,11-/m1/s1.
What are the key properties of 2-[(3R,4R)-1-butyl-4-(methylsulfanylmethyl)-2-oxopyrrolidin-3-yl]-N-methylacetamide?
2-[(3R,4R)-1-butyl-4-(methylsulfanylmethyl)-2-oxopyrrolidin-3-yl]-N-methylacetamide has a molecular weight of 272.41 g/mol, XLogP of 1.36, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4R)-1-butyl-4-(methylsulfanylmethyl)-2-oxopyrrolidin-3-yl]-N-methylacetamide is sourced from PubChem (CID 46902749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).