2-(hydroxymethyl)-N-(3-methylsulfanylcyclohexyl)pyrrolidine-1-carboxamide

C13H24N2O2S — CID 111428374

IUPAC2-(hydroxymethyl)-N-(3-methylsulfanylcyclohexyl)pyrrolidine-1-carboxamide
SMILESCSC1CCCC(NC(=O)N2CCCC2CO)C1
InChIInChI=1S/C13H24N2O2S/c1-18-12-6-2-4-10(8-12)14-13(17)15-7-3-5-11(15)9-16/h10-12,16H,2-9H2,1H3,(H,14,17)
InChIKeySCIBCNDJHYMNJB-UHFFFAOYSA-N
MW272.41 g/mol
LogP1.83
Rot. Bonds3

About 2-(hydroxymethyl)-N-(3-methylsulfanylcyclohexyl)pyrrolidine-1-carboxamide

2-(hydroxymethyl)-N-(3-methylsulfanylcyclohexyl)pyrrolidine-1-carboxamide (PubChem CID 111428374) has the molecular formula C13H24N2O2S and a molecular weight of 272.41 g/mol. Its IUPAC name is 2-(hydroxymethyl)-N-(3-methylsulfanylcyclohexyl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name2-(hydroxymethyl)-N-(3-methylsulfanylcyclohexyl)pyrrolidine-1-carboxamide
PubChem CID111428374
Molecular FormulaC13H24N2O2S
Molecular Weight272.41 g/mol
Exact Mass272.16
IUPAC Name2-(hydroxymethyl)-N-(3-methylsulfanylcyclohexyl)pyrrolidine-1-carboxamide
SMILESCSC1CCCC(NC(=O)N2CCCC2CO)C1
InChIInChI=1S/C13H24N2O2S/c1-18-12-6-2-4-10(8-12)14-13(17)15-7-3-5-11(15)9-16/h10-12,16H,2-9H2,1H3,(H,14,17)
InChIKeySCIBCNDJHYMNJB-UHFFFAOYSA-N
XLogP1.83
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.41
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(hydroxymethyl)-N-(3-methylsulfanylpropyl)piperidine-1-carboxamide
CID 172434558
(2S)-N-cyclohexyl-2-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 53600598
N-cyclohexyl-2-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 61408697
N-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]pyrrolidine-1-carboxamide
CID 141217381
1-Cyclopropyl-3-(3-ethylsulfanylcyclohexyl)-1-(2-hydroxyethyl)urea
CID 71862974
1-(3-Ethylsulfanylcyclohexyl)-3-(1-hydroxybutan-2-yl)urea
CID 71978862
(2R)-N-(3-ethylsulfanylcyclopentyl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 71985604
N-(2-ethylsulfinylcyclohexyl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 75377552
(2R)-N-cyclohexyl-2-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 78993807
(2R)-N-[(1S,3R)-3-ethylsulfanylcyclopentyl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 95969225
(2R)-N-[(1S,3S)-3-ethylsulfanylcyclopentyl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 95969226
(2R)-N-[(1R,3R)-3-ethylsulfanylcyclopentyl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 95969227

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-N-(3-methylsulfanylcyclohexyl)pyrrolidine-1-carboxamide?
The IUPAC name of 2-(hydroxymethyl)-N-(3-methylsulfanylcyclohexyl)pyrrolidine-1-carboxamide (CID 111428374) is 2-(hydroxymethyl)-N-(3-methylsulfanylcyclohexyl)pyrrolidine-1-carboxamide.
What is the SMILES notation for 2-(hydroxymethyl)-N-(3-methylsulfanylcyclohexyl)pyrrolidine-1-carboxamide?
The canonical SMILES for 2-(hydroxymethyl)-N-(3-methylsulfanylcyclohexyl)pyrrolidine-1-carboxamide is CSC1CCCC(NC(=O)N2CCCC2CO)C1.
What is the InChIKey of 2-(hydroxymethyl)-N-(3-methylsulfanylcyclohexyl)pyrrolidine-1-carboxamide?
The InChIKey is SCIBCNDJHYMNJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O2S/c1-18-12-6-2-4-10(8-12)14-13(17)15-7-3-5-11(15)9-16/h10-12,16H,2-9H2,1H3,(H,14,17).
What are the key properties of 2-(hydroxymethyl)-N-(3-methylsulfanylcyclohexyl)pyrrolidine-1-carboxamide?
2-(hydroxymethyl)-N-(3-methylsulfanylcyclohexyl)pyrrolidine-1-carboxamide has a molecular weight of 272.41 g/mol, XLogP of 1.83, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-N-(3-methylsulfanylcyclohexyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 111428374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).