1-[(2-methylthiophen-3-yl)methyl]pyrrolidine-3-carboxylic acid

C11H15NO2S — CID 130581527

IUPAC1-[(2-methylthiophen-3-yl)methyl]pyrrolidine-3-carboxylic acid
SMILESCc1sccc1CN1CCC(C(=O)O)C1
InChIInChI=1S/C11H15NO2S/c1-8-9(3-5-15-8)6-12-4-2-10(7-12)11(13)14/h3,5,10H,2,4,6-7H2,1H3,(H,13,14)
InChIKeyMLBIDWVDRIIBOZ-UHFFFAOYSA-N
MW225.31 g/mol
LogP1.96
Rot. Bonds3

About 1-[(2-methylthiophen-3-yl)methyl]pyrrolidine-3-carboxylic acid

1-[(2-methylthiophen-3-yl)methyl]pyrrolidine-3-carboxylic acid (PubChem CID 130581527) has the molecular formula C11H15NO2S and a molecular weight of 225.31 g/mol. Its IUPAC name is 1-[(2-methylthiophen-3-yl)methyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(2-methylthiophen-3-yl)methyl]pyrrolidine-3-carboxylic acid
PubChem CID130581527
Molecular FormulaC11H15NO2S
Molecular Weight225.31 g/mol
Exact Mass225.08
IUPAC Name1-[(2-methylthiophen-3-yl)methyl]pyrrolidine-3-carboxylic acid
SMILESCc1sccc1CN1CCC(C(=O)O)C1
InChIInChI=1S/C11H15NO2S/c1-8-9(3-5-15-8)6-12-4-2-10(7-12)11(13)14/h3,5,10H,2,4,6-7H2,1H3,(H,13,14)
InChIKeyMLBIDWVDRIIBOZ-UHFFFAOYSA-N
XLogP1.96
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.31
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2-methylfuran-3-yl)methyl]pyrrolidine-3-carboxylic acid
CID 131213815
1-(thiophen-2-ylmethyl)pyrrolidine-3-carboxylic acid
CID 63031199
1-[[2,4-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]pyrrolidine-3-carboxylic acid
CID 91838509
1-[(2-bromophenyl)methyl]pyrrolidine-3-carboxylic acid;hydrochloride
CID 119904726
1-[(4-bromo-5-methylthiophen-2-yl)methyl]pyrrolidine-3-carboxylic acid
CID 102845084
2-(2-methylthiophen-3-yl)acetic acid
CID 768693
1-[(6-methyl-3-pyridinyl)methyl]pyrrolidine-3-carboxylic acid
CID 104823895
1-[(2-propan-2-yloxyphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 119904478
(3R)-1-[(4-bromothiophen-2-yl)methyl]pyrrolidine-3-carboxylic acid
CID 129368760
1-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 65323136
(3R)-1-[(4-chloro-2-methylphenyl)methyl]piperidine-3-carboxylic acid
CID 24904832
1-[[2-(2-methylphenyl)phenyl]methyl]piperidine-3-carboxylic acid
CID 122040656

Frequently Asked Questions

What is the IUPAC name of 1-[(2-methylthiophen-3-yl)methyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[(2-methylthiophen-3-yl)methyl]pyrrolidine-3-carboxylic acid (CID 130581527) is 1-[(2-methylthiophen-3-yl)methyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[(2-methylthiophen-3-yl)methyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[(2-methylthiophen-3-yl)methyl]pyrrolidine-3-carboxylic acid is Cc1sccc1CN1CCC(C(=O)O)C1.
What is the InChIKey of 1-[(2-methylthiophen-3-yl)methyl]pyrrolidine-3-carboxylic acid?
The InChIKey is MLBIDWVDRIIBOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO2S/c1-8-9(3-5-15-8)6-12-4-2-10(7-12)11(13)14/h3,5,10H,2,4,6-7H2,1H3,(H,13,14).
What are the key properties of 1-[(2-methylthiophen-3-yl)methyl]pyrrolidine-3-carboxylic acid?
1-[(2-methylthiophen-3-yl)methyl]pyrrolidine-3-carboxylic acid has a molecular weight of 225.31 g/mol, XLogP of 1.96, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methylthiophen-3-yl)methyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 130581527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).