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

C14H21NO2S — CID 71830238

IUPAC1-[2-(hydroxymethyl)-2-propylpyrrolidin-1-yl]-2-thiophen-3-ylethanone
SMILESCCCC1(CO)CCCN1C(=O)Cc1ccsc1
InChIInChI=1S/C14H21NO2S/c1-2-5-14(11-16)6-3-7-15(14)13(17)9-12-4-8-18-10-12/h4,8,10,16H,2-3,5-7,9,11H2,1H3
InChIKeyTVLPUACQTYTTND-UHFFFAOYSA-N
MW267.39 g/mol
LogP2.44
Rot. Bonds5

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

1-[2-(hydroxymethyl)-2-propylpyrrolidin-1-yl]-2-thiophen-3-ylethanone (PubChem CID 71830238) has the molecular formula C14H21NO2S and a molecular weight of 267.39 g/mol. Its IUPAC name is 1-[2-(hydroxymethyl)-2-propylpyrrolidin-1-yl]-2-thiophen-3-ylethanone.

Molecular Properties

Compound Name1-[2-(hydroxymethyl)-2-propylpyrrolidin-1-yl]-2-thiophen-3-ylethanone
PubChem CID71830238
Molecular FormulaC14H21NO2S
Molecular Weight267.39 g/mol
Exact Mass267.13
IUPAC Name1-[2-(hydroxymethyl)-2-propylpyrrolidin-1-yl]-2-thiophen-3-ylethanone
SMILESCCCC1(CO)CCCN1C(=O)Cc1ccsc1
InChIInChI=1S/C14H21NO2S/c1-2-5-14(11-16)6-3-7-15(14)13(17)9-12-4-8-18-10-12/h4,8,10,16H,2-3,5-7,9,11H2,1H3
InChIKeyTVLPUACQTYTTND-UHFFFAOYSA-N
XLogP2.44
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.39
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(hydroxymethyl)-2-propylpyrrolidin-1-yl]-2-thiophen-3-ylethanone?
The IUPAC name of 1-[2-(hydroxymethyl)-2-propylpyrrolidin-1-yl]-2-thiophen-3-ylethanone (CID 71830238) is 1-[2-(hydroxymethyl)-2-propylpyrrolidin-1-yl]-2-thiophen-3-ylethanone.
What is the SMILES notation for 1-[2-(hydroxymethyl)-2-propylpyrrolidin-1-yl]-2-thiophen-3-ylethanone?
The canonical SMILES for 1-[2-(hydroxymethyl)-2-propylpyrrolidin-1-yl]-2-thiophen-3-ylethanone is CCCC1(CO)CCCN1C(=O)Cc1ccsc1.
What is the InChIKey of 1-[2-(hydroxymethyl)-2-propylpyrrolidin-1-yl]-2-thiophen-3-ylethanone?
The InChIKey is TVLPUACQTYTTND-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2S/c1-2-5-14(11-16)6-3-7-15(14)13(17)9-12-4-8-18-10-12/h4,8,10,16H,2-3,5-7,9,11H2,1H3.
What are the key properties of 1-[2-(hydroxymethyl)-2-propylpyrrolidin-1-yl]-2-thiophen-3-ylethanone?
1-[2-(hydroxymethyl)-2-propylpyrrolidin-1-yl]-2-thiophen-3-ylethanone has a molecular weight of 267.39 g/mol, XLogP of 2.44, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(hydroxymethyl)-2-propylpyrrolidin-1-yl]-2-thiophen-3-ylethanone is sourced from PubChem (CID 71830238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).