(3,3-dimethylcyclohexyl)-[(3S,4R)-3-(hydroxymethyl)-4-thiophen-3-ylpyrrolidin-1-yl]methanone

C18H27NO2S — CID 136582058

IUPAC(3,3-dimethylcyclohexyl)-[(3S,4R)-3-(hydroxymethyl)-4-thiophen-3-ylpyrrolidin-1-yl]methanone
SMILESCC1(C)CCCC(C(=O)N2C[C@@H](CO)[C@H](c3ccsc3)C2)C1
InChIInChI=1S/C18H27NO2S/c1-18(2)6-3-4-13(8-18)17(21)19-9-15(11-20)16(10-19)14-5-7-22-12-14/h5,7,12-13,15-16,20H,3-4,6,8-11H2,1-2H3/t13?,15-,16-/m0/s1
InChIKeyUULXBDNNVHJFNE-FMYDAXTQSA-N
MW321.49 g/mol
LogP3.50
Rot. Bonds3

About (3,3-dimethylcyclohexyl)-[(3S,4R)-3-(hydroxymethyl)-4-thiophen-3-ylpyrrolidin-1-yl]methanone

(3,3-dimethylcyclohexyl)-[(3S,4R)-3-(hydroxymethyl)-4-thiophen-3-ylpyrrolidin-1-yl]methanone (PubChem CID 136582058) has the molecular formula C18H27NO2S and a molecular weight of 321.49 g/mol. Its IUPAC name is (3,3-dimethylcyclohexyl)-[(3S,4R)-3-(hydroxymethyl)-4-thiophen-3-ylpyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(3,3-dimethylcyclohexyl)-[(3S,4R)-3-(hydroxymethyl)-4-thiophen-3-ylpyrrolidin-1-yl]methanone
PubChem CID136582058
Molecular FormulaC18H27NO2S
Molecular Weight321.49 g/mol
Exact Mass321.18
IUPAC Name(3,3-dimethylcyclohexyl)-[(3S,4R)-3-(hydroxymethyl)-4-thiophen-3-ylpyrrolidin-1-yl]methanone
SMILESCC1(C)CCCC(C(=O)N2C[C@@H](CO)[C@H](c3ccsc3)C2)C1
InChIInChI=1S/C18H27NO2S/c1-18(2)6-3-4-13(8-18)17(21)19-9-15(11-20)16(10-19)14-5-7-22-12-14/h5,7,12-13,15-16,20H,3-4,6,8-11H2,1-2H3/t13?,15-,16-/m0/s1
InChIKeyUULXBDNNVHJFNE-FMYDAXTQSA-N
XLogP3.50
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.49
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3,3-dimethylcyclohexyl)-[(3S,4R)-3-(hydroxymethyl)-4-thiophen-3-ylpyrrolidin-1-yl]methanone with MolForge

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Related Compounds

1-[4-[(3S,4S)-4-(hydroxymethyl)pyrrolidin-3-yl]piperidin-1-yl]-2-thiophen-3-ylethanone
CID 91921189
1-[3-(1-Acetylpiperidin-4-YL)-4-(hydroxymethyl)pyrrolidin-1-YL]-2-(thiophen-3-YL)ethan-1-one
CID 132339130
(3R,4R)-4-propyl-1-(2-thiophen-3-ylacetyl)pyrrolidine-3-carboxylic acid
CID 164626450
4-Hydroxy-1-pyrrolidin-1-yl-3-thiophen-3-ylbutan-1-one
CID 143270155
1-[3-(2-Hydroxyethyl)piperidin-1-yl]-2-thiophen-3-ylethanone
CID 55064995
1-[2-(3-Hydroxypropyl)pyrrolidin-1-yl]-2-thiophen-3-ylethanone
CID 55076355
4-(Hydroxymethyl)-1-(1-thiophen-3-ylpropan-2-yl)pyrrolidin-2-one
CID 64208597
{(3R*,4R*)-4-(piperidin-1-ylmethyl)-1-[3-(3-thienyl)propanoyl]pyrrolidin-3-yl}methanol
CID 70734552
(3S*,4S*)-4-propyl-1-(3-thienylacetyl)pyrrolidine-3-carboxylic acid
CID 70746769
[3-(Cyclopropylmethyl)-1-(3-thienylacetyl)piperidin-3-yl]methanol
CID 70785966
{(3R*,5R*)-5-(1-pyrrolidinylmethyl)-1-[3-(3-thienyl)propanoyl]-3-piperidinyl}methanol
CID 72854215
(3R*,4R*)-3-cyclobutyl-4-methyl-1-[3-(3-thienyl)propanoyl]-3-pyrrolidinol
CID 72894384

Frequently Asked Questions

What is the IUPAC name of (3,3-dimethylcyclohexyl)-[(3S,4R)-3-(hydroxymethyl)-4-thiophen-3-ylpyrrolidin-1-yl]methanone?
The IUPAC name of (3,3-dimethylcyclohexyl)-[(3S,4R)-3-(hydroxymethyl)-4-thiophen-3-ylpyrrolidin-1-yl]methanone (CID 136582058) is (3,3-dimethylcyclohexyl)-[(3S,4R)-3-(hydroxymethyl)-4-thiophen-3-ylpyrrolidin-1-yl]methanone.
What is the SMILES notation for (3,3-dimethylcyclohexyl)-[(3S,4R)-3-(hydroxymethyl)-4-thiophen-3-ylpyrrolidin-1-yl]methanone?
The canonical SMILES for (3,3-dimethylcyclohexyl)-[(3S,4R)-3-(hydroxymethyl)-4-thiophen-3-ylpyrrolidin-1-yl]methanone is CC1(C)CCCC(C(=O)N2C[C@@H](CO)[C@H](c3ccsc3)C2)C1.
What is the InChIKey of (3,3-dimethylcyclohexyl)-[(3S,4R)-3-(hydroxymethyl)-4-thiophen-3-ylpyrrolidin-1-yl]methanone?
The InChIKey is UULXBDNNVHJFNE-FMYDAXTQSA-N. The full InChI is InChI=1S/C18H27NO2S/c1-18(2)6-3-4-13(8-18)17(21)19-9-15(11-20)16(10-19)14-5-7-22-12-14/h5,7,12-13,15-16,20H,3-4,6,8-11H2,1-2H3/t13?,15-,16-/m0/s1.
What are the key properties of (3,3-dimethylcyclohexyl)-[(3S,4R)-3-(hydroxymethyl)-4-thiophen-3-ylpyrrolidin-1-yl]methanone?
(3,3-dimethylcyclohexyl)-[(3S,4R)-3-(hydroxymethyl)-4-thiophen-3-ylpyrrolidin-1-yl]methanone has a molecular weight of 321.49 g/mol, XLogP of 3.50, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-dimethylcyclohexyl)-[(3S,4R)-3-(hydroxymethyl)-4-thiophen-3-ylpyrrolidin-1-yl]methanone is sourced from PubChem (CID 136582058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).