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

C15H21NO2S — CID 86771533

IUPAC1-[2-(cyclopropylmethyl)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-thiophen-2-ylethanone
SMILESO=C(Cc1cccs1)N1CCCC1(CO)CC1CC1
InChIInChI=1S/C15H21NO2S/c17-11-15(10-12-4-5-12)6-2-7-16(15)14(18)9-13-3-1-8-19-13/h1,3,8,12,17H,2,4-7,9-11H2
InChIKeyWXNMFYPLCPUSAS-UHFFFAOYSA-N
MW279.40 g/mol
LogP2.44
Rot. Bonds5

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

1-[2-(cyclopropylmethyl)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-thiophen-2-ylethanone (PubChem CID 86771533) has the molecular formula C15H21NO2S and a molecular weight of 279.40 g/mol. Its IUPAC name is 1-[2-(cyclopropylmethyl)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-thiophen-2-ylethanone.

Molecular Properties

Compound Name1-[2-(cyclopropylmethyl)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-thiophen-2-ylethanone
PubChem CID86771533
Molecular FormulaC15H21NO2S
Molecular Weight279.40 g/mol
Exact Mass279.13
IUPAC Name1-[2-(cyclopropylmethyl)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-thiophen-2-ylethanone
SMILESO=C(Cc1cccs1)N1CCCC1(CO)CC1CC1
InChIInChI=1S/C15H21NO2S/c17-11-15(10-12-4-5-12)6-2-7-16(15)14(18)9-13-3-1-8-19-13/h1,3,8,12,17H,2,4-7,9-11H2
InChIKeyWXNMFYPLCPUSAS-UHFFFAOYSA-N
XLogP2.44
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.40
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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
{3-(Cyclopropylmethyl)-1-[3-(2-thienyl)propanoyl]-3-piperidinyl}methanol
CID 72888762
1-[2-Benzyl-2-(hydroxymethyl)-1-pyrrolidinyl]-2-(2-thienyl)-1-ethanone
CID 86771540
1-[(3S)-3-hydroxypyrrolidin-1-yl]-2-methyl-3-thiophen-2-ylpropan-1-one
CID 71857990
(1S,2S,5R)-3-[2-(2-thienyl)acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
CID 11877878
1-[3-(Hydroxymethyl)piperidin-1-yl]-2-thiophen-2-ylethanone
CID 18760287
(S)-ethyl 1-(2-thiopheneacetyl)-3-hydroxymethylpiperidine
CID 86759306
1-(4-(2-Hydroxyethyl)piperidin-1-yl)-2-(thiophen-2-yl)ethan-1-one
CID 121200525
(5R)-5-(hydroxymethyl)-1-(3-thiophen-2-ylpropyl)pyrrolidin-2-one
CID 141051932
2-(Thiophen-2-ylmethyl)pyrrolidine-1,2-dicarboxylic acid
CID 149938942
(2S,4S)-1-acetyl-4-thiophen-2-ylpyrrolidine-2-carboxylic acid
CID 175286139

Frequently Asked Questions

What is the IUPAC name of 1-[2-(cyclopropylmethyl)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-thiophen-2-ylethanone?
The IUPAC name of 1-[2-(cyclopropylmethyl)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-thiophen-2-ylethanone (CID 86771533) is 1-[2-(cyclopropylmethyl)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-thiophen-2-ylethanone.
What is the SMILES notation for 1-[2-(cyclopropylmethyl)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-thiophen-2-ylethanone?
The canonical SMILES for 1-[2-(cyclopropylmethyl)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-thiophen-2-ylethanone is O=C(Cc1cccs1)N1CCCC1(CO)CC1CC1.
What is the InChIKey of 1-[2-(cyclopropylmethyl)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-thiophen-2-ylethanone?
The InChIKey is WXNMFYPLCPUSAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2S/c17-11-15(10-12-4-5-12)6-2-7-16(15)14(18)9-13-3-1-8-19-13/h1,3,8,12,17H,2,4-7,9-11H2.
What are the key properties of 1-[2-(cyclopropylmethyl)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-thiophen-2-ylethanone?
1-[2-(cyclopropylmethyl)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-thiophen-2-ylethanone has a molecular weight of 279.40 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-(cyclopropylmethyl)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-thiophen-2-ylethanone is sourced from PubChem (CID 86771533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).