3-(5-methylthiophen-2-yl)-3-pyrrolidin-1-ylpropanoic acid

C12H17NO2S — CID 64527165

IUPAC3-(5-methylthiophen-2-yl)-3-pyrrolidin-1-ylpropanoic acid
SMILESCc1ccc(C(CC(=O)O)N2CCCC2)s1
InChIInChI=1S/C12H17NO2S/c1-9-4-5-11(16-9)10(8-12(14)15)13-6-2-3-7-13/h4-5,10H,2-3,6-8H2,1H3,(H,14,15)
InChIKeyUHSPVEXFHUFXCD-UHFFFAOYSA-N
MW239.34 g/mol
LogP2.67
Rot. Bonds4

About 3-(5-methylthiophen-2-yl)-3-pyrrolidin-1-ylpropanoic acid

3-(5-methylthiophen-2-yl)-3-pyrrolidin-1-ylpropanoic acid (PubChem CID 64527165) has the molecular formula C12H17NO2S and a molecular weight of 239.34 g/mol. Its IUPAC name is 3-(5-methylthiophen-2-yl)-3-pyrrolidin-1-ylpropanoic acid.

Molecular Properties

Compound Name3-(5-methylthiophen-2-yl)-3-pyrrolidin-1-ylpropanoic acid
PubChem CID64527165
Molecular FormulaC12H17NO2S
Molecular Weight239.34 g/mol
Exact Mass239.10
IUPAC Name3-(5-methylthiophen-2-yl)-3-pyrrolidin-1-ylpropanoic acid
SMILESCc1ccc(C(CC(=O)O)N2CCCC2)s1
InChIInChI=1S/C12H17NO2S/c1-9-4-5-11(16-9)10(8-12(14)15)13-6-2-3-7-13/h4-5,10H,2-3,6-8H2,1H3,(H,14,15)
InChIKeyUHSPVEXFHUFXCD-UHFFFAOYSA-N
XLogP2.67
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.34
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(azepan-1-yl)-3-(5-methylthiophen-2-yl)propanoic acid
CID 64527523
3-(4-bromo-5-methylthiophen-2-yl)-3-piperidin-1-ylpropanoic acid
CID 102844853
ethyl 3-(5-ethylthiophen-2-yl)-3-piperidin-1-ylpropanoate
CID 64541181
3-pyrrolidin-1-yl-3-(2,4,6-trimethylphenyl)propanoic acid
CID 64527351
(3S)-3-acetamido-3-(5-methylthiophen-2-yl)propanoic acid
CID 78947504
3-(6-methyl-3-pyridinyl)-3-piperidin-1-ylpropanoic acid
CID 104823824
3-[4-(dimethylamino)phenyl]-3-pyrrolidin-1-ylpropanoic acid
CID 82133328
3-(azepan-1-yl)-3-(4-bromo-3-methylphenyl)propanoic acid
CID 66480513
3-(azepan-1-yl)-3-(4-chlorophenyl)propanoic acid
CID 64528301
(3R)-3-(4-fluorophenyl)-3-piperidin-1-ylpropanoic acid
CID 94690411
3-(2,6-difluorophenyl)-3-pyrrolidin-1-ylpropanoic acid
CID 64528925
3-(2-ethylphenyl)-3-piperidin-1-ylpropanoic acid
CID 64526440

Frequently Asked Questions

What is the IUPAC name of 3-(5-methylthiophen-2-yl)-3-pyrrolidin-1-ylpropanoic acid?
The IUPAC name of 3-(5-methylthiophen-2-yl)-3-pyrrolidin-1-ylpropanoic acid (CID 64527165) is 3-(5-methylthiophen-2-yl)-3-pyrrolidin-1-ylpropanoic acid.
What is the SMILES notation for 3-(5-methylthiophen-2-yl)-3-pyrrolidin-1-ylpropanoic acid?
The canonical SMILES for 3-(5-methylthiophen-2-yl)-3-pyrrolidin-1-ylpropanoic acid is Cc1ccc(C(CC(=O)O)N2CCCC2)s1.
What is the InChIKey of 3-(5-methylthiophen-2-yl)-3-pyrrolidin-1-ylpropanoic acid?
The InChIKey is UHSPVEXFHUFXCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2S/c1-9-4-5-11(16-9)10(8-12(14)15)13-6-2-3-7-13/h4-5,10H,2-3,6-8H2,1H3,(H,14,15).
What are the key properties of 3-(5-methylthiophen-2-yl)-3-pyrrolidin-1-ylpropanoic acid?
3-(5-methylthiophen-2-yl)-3-pyrrolidin-1-ylpropanoic acid has a molecular weight of 239.34 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methylthiophen-2-yl)-3-pyrrolidin-1-ylpropanoic acid is sourced from PubChem (CID 64527165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).