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

C17H19NO2S — CID 86771542

IUPAC[2-benzyl-2-(hydroxymethyl)pyrrolidin-1-yl]-thiophen-3-ylmethanone
SMILESO=C(c1ccsc1)N1CCCC1(CO)Cc1ccccc1
InChIInChI=1S/C17H19NO2S/c19-13-17(11-14-5-2-1-3-6-14)8-4-9-18(17)16(20)15-7-10-21-12-15/h1-3,5-7,10,12,19H,4,8-9,11,13H2
InChIKeyUAKGHQRNXUFLRH-UHFFFAOYSA-N
MW301.41 g/mol
LogP2.96
Rot. Bonds4

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

[2-benzyl-2-(hydroxymethyl)pyrrolidin-1-yl]-thiophen-3-ylmethanone (PubChem CID 86771542) has the molecular formula C17H19NO2S and a molecular weight of 301.41 g/mol. Its IUPAC name is [2-benzyl-2-(hydroxymethyl)pyrrolidin-1-yl]-thiophen-3-ylmethanone.

Molecular Properties

Compound Name[2-benzyl-2-(hydroxymethyl)pyrrolidin-1-yl]-thiophen-3-ylmethanone
PubChem CID86771542
Molecular FormulaC17H19NO2S
Molecular Weight301.41 g/mol
Exact Mass301.11
IUPAC Name[2-benzyl-2-(hydroxymethyl)pyrrolidin-1-yl]-thiophen-3-ylmethanone
SMILESO=C(c1ccsc1)N1CCCC1(CO)Cc1ccccc1
InChIInChI=1S/C17H19NO2S/c19-13-17(11-14-5-2-1-3-6-14)8-4-9-18(17)16(20)15-7-10-21-12-15/h1-3,5-7,10,12,19H,4,8-9,11,13H2
InChIKeyUAKGHQRNXUFLRH-UHFFFAOYSA-N
XLogP2.96
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.41
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2-benzyl-2-(hydroxymethyl)pyrrolidin-1-yl]-thiophen-3-ylmethanone?
The IUPAC name of [2-benzyl-2-(hydroxymethyl)pyrrolidin-1-yl]-thiophen-3-ylmethanone (CID 86771542) is [2-benzyl-2-(hydroxymethyl)pyrrolidin-1-yl]-thiophen-3-ylmethanone.
What is the SMILES notation for [2-benzyl-2-(hydroxymethyl)pyrrolidin-1-yl]-thiophen-3-ylmethanone?
The canonical SMILES for [2-benzyl-2-(hydroxymethyl)pyrrolidin-1-yl]-thiophen-3-ylmethanone is O=C(c1ccsc1)N1CCCC1(CO)Cc1ccccc1.
What is the InChIKey of [2-benzyl-2-(hydroxymethyl)pyrrolidin-1-yl]-thiophen-3-ylmethanone?
The InChIKey is UAKGHQRNXUFLRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO2S/c19-13-17(11-14-5-2-1-3-6-14)8-4-9-18(17)16(20)15-7-10-21-12-15/h1-3,5-7,10,12,19H,4,8-9,11,13H2.
What are the key properties of [2-benzyl-2-(hydroxymethyl)pyrrolidin-1-yl]-thiophen-3-ylmethanone?
[2-benzyl-2-(hydroxymethyl)pyrrolidin-1-yl]-thiophen-3-ylmethanone has a molecular weight of 301.41 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-benzyl-2-(hydroxymethyl)pyrrolidin-1-yl]-thiophen-3-ylmethanone is sourced from PubChem (CID 86771542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).