[2-(hydroxymethyl)-2-propylpyrrolidin-1-yl]-thiophen-3-ylmethanone

C13H19NO2S — CID 86771538

IUPAC[2-(hydroxymethyl)-2-propylpyrrolidin-1-yl]-thiophen-3-ylmethanone
SMILESCCCC1(CO)CCCN1C(=O)c1ccsc1
InChIInChI=1S/C13H19NO2S/c1-2-5-13(10-15)6-3-7-14(13)12(16)11-4-8-17-9-11/h4,8-9,15H,2-3,5-7,10H2,1H3
InChIKeyMTKOBKCUPNBWGR-UHFFFAOYSA-N
MW253.37 g/mol
LogP2.52
Rot. Bonds4

About [2-(hydroxymethyl)-2-propylpyrrolidin-1-yl]-thiophen-3-ylmethanone

[2-(hydroxymethyl)-2-propylpyrrolidin-1-yl]-thiophen-3-ylmethanone (PubChem CID 86771538) has the molecular formula C13H19NO2S and a molecular weight of 253.37 g/mol. Its IUPAC name is [2-(hydroxymethyl)-2-propylpyrrolidin-1-yl]-thiophen-3-ylmethanone.

Molecular Properties

Compound Name[2-(hydroxymethyl)-2-propylpyrrolidin-1-yl]-thiophen-3-ylmethanone
PubChem CID86771538
Molecular FormulaC13H19NO2S
Molecular Weight253.37 g/mol
Exact Mass253.11
IUPAC Name[2-(hydroxymethyl)-2-propylpyrrolidin-1-yl]-thiophen-3-ylmethanone
SMILESCCCC1(CO)CCCN1C(=O)c1ccsc1
InChIInChI=1S/C13H19NO2S/c1-2-5-13(10-15)6-3-7-14(13)12(16)11-4-8-17-9-11/h4,8-9,15H,2-3,5-7,10H2,1H3
InChIKeyMTKOBKCUPNBWGR-UHFFFAOYSA-N
XLogP2.52
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2-(hydroxymethyl)-2-propylpyrrolidin-1-yl]-thiophen-3-ylmethanone?
The IUPAC name of [2-(hydroxymethyl)-2-propylpyrrolidin-1-yl]-thiophen-3-ylmethanone (CID 86771538) is [2-(hydroxymethyl)-2-propylpyrrolidin-1-yl]-thiophen-3-ylmethanone.
What is the SMILES notation for [2-(hydroxymethyl)-2-propylpyrrolidin-1-yl]-thiophen-3-ylmethanone?
The canonical SMILES for [2-(hydroxymethyl)-2-propylpyrrolidin-1-yl]-thiophen-3-ylmethanone is CCCC1(CO)CCCN1C(=O)c1ccsc1.
What is the InChIKey of [2-(hydroxymethyl)-2-propylpyrrolidin-1-yl]-thiophen-3-ylmethanone?
The InChIKey is MTKOBKCUPNBWGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2S/c1-2-5-13(10-15)6-3-7-14(13)12(16)11-4-8-17-9-11/h4,8-9,15H,2-3,5-7,10H2,1H3.
What are the key properties of [2-(hydroxymethyl)-2-propylpyrrolidin-1-yl]-thiophen-3-ylmethanone?
[2-(hydroxymethyl)-2-propylpyrrolidin-1-yl]-thiophen-3-ylmethanone has a molecular weight of 253.37 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(hydroxymethyl)-2-propylpyrrolidin-1-yl]-thiophen-3-ylmethanone is sourced from PubChem (CID 86771538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).