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

C18H21NO2S — CID 86771540

IUPAC1-[2-benzyl-2-(hydroxymethyl)pyrrolidin-1-yl]-2-thiophen-2-ylethanone
SMILESO=C(Cc1cccs1)N1CCCC1(CO)Cc1ccccc1
InChIInChI=1S/C18H21NO2S/c20-14-18(13-15-6-2-1-3-7-15)9-5-10-19(18)17(21)12-16-8-4-11-22-16/h1-4,6-8,11,20H,5,9-10,12-14H2
InChIKeySWCZROGFDGLARQ-UHFFFAOYSA-N
MW315.44 g/mol
LogP2.89
Rot. Bonds5

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

1-[2-benzyl-2-(hydroxymethyl)pyrrolidin-1-yl]-2-thiophen-2-ylethanone (PubChem CID 86771540) has the molecular formula C18H21NO2S and a molecular weight of 315.44 g/mol. Its IUPAC name is 1-[2-benzyl-2-(hydroxymethyl)pyrrolidin-1-yl]-2-thiophen-2-ylethanone.

Molecular Properties

Compound Name1-[2-benzyl-2-(hydroxymethyl)pyrrolidin-1-yl]-2-thiophen-2-ylethanone
PubChem CID86771540
Molecular FormulaC18H21NO2S
Molecular Weight315.44 g/mol
Exact Mass315.13
IUPAC Name1-[2-benzyl-2-(hydroxymethyl)pyrrolidin-1-yl]-2-thiophen-2-ylethanone
SMILESO=C(Cc1cccs1)N1CCCC1(CO)Cc1ccccc1
InChIInChI=1S/C18H21NO2S/c20-14-18(13-15-6-2-1-3-7-15)9-5-10-19(18)17(21)12-16-8-4-11-22-16/h1-4,6-8,11,20H,5,9-10,12-14H2
InChIKeySWCZROGFDGLARQ-UHFFFAOYSA-N
XLogP2.89
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.44
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4R,5R)-5-[(R)-Hydroxy-(5-methyl-thiophen-2-yl)-methyl]-1-methyl-4-phenyl-pyrrolidin-2-one
CID 44397819
(4R,5R)-5-((R)-Hydroxy-thiophen-2-yl-methyl)-1-methyl-4-phenyl-pyrrolidin-2-one
CID 44397999
(2S,4S)-1-(2,2-diphenylacetyl)-4-(3-phenylthiophen-2-yl)-pyrrolidine-2-carboxylic acid
CID 89677817
(2S)-1-(2,2-diphenylacetyl)-4-(3-phenylthiophen-2-yl)pyrrolidine-2-carboxylic acid
CID 117788400
[4-({1-[3-(3-Thienyl)propanoyl]pyrrolidin-3-yl}methyl)phenyl]methanol
CID 72912349
[(2S,3S)-2-benzyl-3-hydroxypyrrolidin-1-yl]-thiophen-2-ylmethanone
CID 97470427
1-[2-(Hydroxymethyl)-2-propyl-1-pyrrolidinyl]-2-(3-thienyl)-1-ethanone
CID 71830238
1-[2-(Hydroxymethyl)-2-methyl-1-pyrrolidinyl]-2-(3-thienyl)-1-ethanone
CID 71830253
1-[2-(Cyclopropylmethyl)-2-(hydroxymethyl)-1-pyrrolidinyl]-2-(2-thienyl)-1-ethanone
CID 86771533
[2-Benzyl-2-(hydroxymethyl)-1-pyrrolidinyl](3-thienyl)methanone
CID 86771542
(5S)-3,3-difluoro-5-[(3S)-3-hydroxy-7-phenylheptyl]-1-(3-thiophen-2-ylpropyl)pyrrolidin-2-one
CID 141392270
(5S)-3,3-difluoro-5-[(3R,4R)-3-hydroxy-4-methyl-9-phenylnonyl]-1-(3-thiophen-2-ylpropyl)pyrrolidin-2-one
CID 150428869

Frequently Asked Questions

What is the IUPAC name of 1-[2-benzyl-2-(hydroxymethyl)pyrrolidin-1-yl]-2-thiophen-2-ylethanone?
The IUPAC name of 1-[2-benzyl-2-(hydroxymethyl)pyrrolidin-1-yl]-2-thiophen-2-ylethanone (CID 86771540) is 1-[2-benzyl-2-(hydroxymethyl)pyrrolidin-1-yl]-2-thiophen-2-ylethanone.
What is the SMILES notation for 1-[2-benzyl-2-(hydroxymethyl)pyrrolidin-1-yl]-2-thiophen-2-ylethanone?
The canonical SMILES for 1-[2-benzyl-2-(hydroxymethyl)pyrrolidin-1-yl]-2-thiophen-2-ylethanone is O=C(Cc1cccs1)N1CCCC1(CO)Cc1ccccc1.
What is the InChIKey of 1-[2-benzyl-2-(hydroxymethyl)pyrrolidin-1-yl]-2-thiophen-2-ylethanone?
The InChIKey is SWCZROGFDGLARQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO2S/c20-14-18(13-15-6-2-1-3-7-15)9-5-10-19(18)17(21)12-16-8-4-11-22-16/h1-4,6-8,11,20H,5,9-10,12-14H2.
What are the key properties of 1-[2-benzyl-2-(hydroxymethyl)pyrrolidin-1-yl]-2-thiophen-2-ylethanone?
1-[2-benzyl-2-(hydroxymethyl)pyrrolidin-1-yl]-2-thiophen-2-ylethanone has a molecular weight of 315.44 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-benzyl-2-(hydroxymethyl)pyrrolidin-1-yl]-2-thiophen-2-ylethanone is sourced from PubChem (CID 86771540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).