methyl 3-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]propanoate

C12H17NO2S — CID 94488312

IUPACmethyl 3-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]propanoate
SMILESCOC(=O)CCN1CCC[C@H]1c1cccs1
InChIInChI=1S/C12H17NO2S/c1-15-12(14)6-8-13-7-2-4-10(13)11-5-3-9-16-11/h3,5,9-10H,2,4,6-8H2,1H3/t10-/m0/s1
InChIKeyJPRSHRHMVWQQQF-JTQLQIEISA-N
MW239.34 g/mol
LogP2.45
Rot. Bonds4

About methyl 3-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]propanoate

methyl 3-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]propanoate (PubChem CID 94488312) has the molecular formula C12H17NO2S and a molecular weight of 239.34 g/mol. Its IUPAC name is methyl 3-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]propanoate
PubChem CID94488312
Molecular FormulaC12H17NO2S
Molecular Weight239.34 g/mol
Exact Mass239.10
IUPAC Namemethyl 3-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]propanoate
SMILESCOC(=O)CCN1CCC[C@H]1c1cccs1
InChIInChI=1S/C12H17NO2S/c1-15-12(14)6-8-13-7-2-4-10(13)11-5-3-9-16-11/h3,5,9-10H,2,4,6-8H2,1H3/t10-/m0/s1
InChIKeyJPRSHRHMVWQQQF-JTQLQIEISA-N
XLogP2.45
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.34
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-cyclopropyl-3-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]propanamide
CID 34187335
(2R)-1-(3-methoxypropyl)-2-thiophen-2-ylpyrrolidine
CID 94383964
1-butyl-2-thiophen-2-ylpyrrolidine
CID 102544357
methyl 4-(2-thiophen-2-ylpyrrolidin-1-yl)sulfonylbutanoate
CID 61460575
N-(4-methoxy-2-nitrophenyl)-3-(2-thiophen-2-ylpyrrolidin-1-yl)propanamide
CID 55521053
N-(2-methoxyphenyl)-2-(2-thiophen-2-ylpyrrolidin-1-yl)acetamide
CID 17436135
N-(4-sulfamoylphenyl)-3-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]propanamide
CID 30101437
N-[(4-methoxyphenyl)methyl]-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]acetamide
CID 9446683
ethyl 4-oxo-4-(2-thiophen-2-ylpyrrolidin-1-yl)butanoate
CID 60637327
ethyl 4-oxo-4-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]butanoate
CID 95358126
N-(ethylcarbamoyl)-2-(2-thiophen-2-ylpyrrolidin-1-yl)acetamide
CID 47104744
N-(4-methylphenyl)-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]acetamide
CID 9446431

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]propanoate?
The IUPAC name of methyl 3-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]propanoate (CID 94488312) is methyl 3-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]propanoate.
What is the SMILES notation for methyl 3-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]propanoate?
The canonical SMILES for methyl 3-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]propanoate is COC(=O)CCN1CCC[C@H]1c1cccs1.
What is the InChIKey of methyl 3-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]propanoate?
The InChIKey is JPRSHRHMVWQQQF-JTQLQIEISA-N. The full InChI is InChI=1S/C12H17NO2S/c1-15-12(14)6-8-13-7-2-4-10(13)11-5-3-9-16-11/h3,5,9-10H,2,4,6-8H2,1H3/t10-/m0/s1.
What are the key properties of methyl 3-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]propanoate?
methyl 3-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]propanoate has a molecular weight of 239.34 g/mol, XLogP of 2.45, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]propanoate is sourced from PubChem (CID 94488312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).