(5-ethylthiophen-2-yl)-[(3S)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]methanone

C14H21NO2S — CID 133119695

IUPAC(5-ethylthiophen-2-yl)-[(3S)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]methanone
SMILESCCc1ccc(C(=O)N2CC(C)(C)[C@](C)(O)C2)s1
InChIInChI=1S/C14H21NO2S/c1-5-10-6-7-11(18-10)12(16)15-8-13(2,3)14(4,17)9-15/h6-7,17H,5,8-9H2,1-4H3/t14-/m1/s1
InChIKeyFCJAKSJHCYDNBG-CQSZACIVSA-N
MW267.39 g/mol
LogP2.54
Rot. Bonds2

About (5-ethylthiophen-2-yl)-[(3S)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]methanone

(5-ethylthiophen-2-yl)-[(3S)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]methanone (PubChem CID 133119695) has the molecular formula C14H21NO2S and a molecular weight of 267.39 g/mol. Its IUPAC name is (5-ethylthiophen-2-yl)-[(3S)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(5-ethylthiophen-2-yl)-[(3S)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]methanone
PubChem CID133119695
Molecular FormulaC14H21NO2S
Molecular Weight267.39 g/mol
Exact Mass267.13
IUPAC Name(5-ethylthiophen-2-yl)-[(3S)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]methanone
SMILESCCc1ccc(C(=O)N2CC(C)(C)[C@](C)(O)C2)s1
InChIInChI=1S/C14H21NO2S/c1-5-10-6-7-11(18-10)12(16)15-8-13(2,3)14(4,17)9-15/h6-7,17H,5,8-9H2,1-4H3/t14-/m1/s1
InChIKeyFCJAKSJHCYDNBG-CQSZACIVSA-N
XLogP2.54
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.39
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5-ethylthiophen-2-yl)-[(3S)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]methanone?
The IUPAC name of (5-ethylthiophen-2-yl)-[(3S)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]methanone (CID 133119695) is (5-ethylthiophen-2-yl)-[(3S)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]methanone.
What is the SMILES notation for (5-ethylthiophen-2-yl)-[(3S)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]methanone?
The canonical SMILES for (5-ethylthiophen-2-yl)-[(3S)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]methanone is CCc1ccc(C(=O)N2CC(C)(C)[C@](C)(O)C2)s1.
What is the InChIKey of (5-ethylthiophen-2-yl)-[(3S)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]methanone?
The InChIKey is FCJAKSJHCYDNBG-CQSZACIVSA-N. The full InChI is InChI=1S/C14H21NO2S/c1-5-10-6-7-11(18-10)12(16)15-8-13(2,3)14(4,17)9-15/h6-7,17H,5,8-9H2,1-4H3/t14-/m1/s1.
What are the key properties of (5-ethylthiophen-2-yl)-[(3S)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]methanone?
(5-ethylthiophen-2-yl)-[(3S)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]methanone has a molecular weight of 267.39 g/mol, XLogP of 2.54, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-ethylthiophen-2-yl)-[(3S)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]methanone is sourced from PubChem (CID 133119695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).