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

C12H17NO2S — CID 102787300

IUPAC3-methyl-1-[(3-methylthiophen-2-yl)methyl]pyrrolidine-2-carboxylic acid
SMILESCc1ccsc1CN1CCC(C)C1C(=O)O
InChIInChI=1S/C12H17NO2S/c1-8-4-6-16-10(8)7-13-5-3-9(2)11(13)12(14)15/h4,6,9,11H,3,5,7H2,1-2H3,(H,14,15)
InChIKeyJLBFIPUEFFWKII-UHFFFAOYSA-N
MW239.34 g/mol
LogP2.35
Rot. Bonds3

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

3-methyl-1-[(3-methylthiophen-2-yl)methyl]pyrrolidine-2-carboxylic acid (PubChem CID 102787300) has the molecular formula C12H17NO2S and a molecular weight of 239.34 g/mol. Its IUPAC name is 3-methyl-1-[(3-methylthiophen-2-yl)methyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name3-methyl-1-[(3-methylthiophen-2-yl)methyl]pyrrolidine-2-carboxylic acid
PubChem CID102787300
Molecular FormulaC12H17NO2S
Molecular Weight239.34 g/mol
Exact Mass239.10
IUPAC Name3-methyl-1-[(3-methylthiophen-2-yl)methyl]pyrrolidine-2-carboxylic acid
SMILESCc1ccsc1CN1CCC(C)C1C(=O)O
InChIInChI=1S/C12H17NO2S/c1-8-4-6-16-10(8)7-13-5-3-9(2)11(13)12(14)15/h4,6,9,11H,3,5,7H2,1-2H3,(H,14,15)
InChIKeyJLBFIPUEFFWKII-UHFFFAOYSA-N
XLogP2.35
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.34
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-methyl-1-[(3-methylthiophen-2-yl)methylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 102782899
1-[(2,4-dimethylphenyl)methyl]-3-methylpyrrolidine-2-carboxylic acid
CID 102786561
1-[(5-ethylthiophen-2-yl)methyl]-3-methylpyrrolidine-2-carboxylic acid
CID 102784714
3-methyl-1-[(5-methyl-2-pyridinyl)methyl]pyrrolidine-2-carboxylic acid
CID 102786635
3-methyl-1-[(6-methyl-2-pyridinyl)methyl]pyrrolidine-2-carboxylic acid
CID 102785835
1-[[4-(dimethylamino)phenyl]methyl]-3-methylpyrrolidine-2-carboxylic acid
CID 102787496
3-methyl-1-[(2-propyl-1,3-thiazol-4-yl)methyl]pyrrolidine-2-carboxylic acid
CID 102784529
1-(1,3-benzothiazol-2-ylmethyl)-3-methylpyrrolidine-2-carboxylic acid
CID 102784109
1-[(3,4-dichlorophenyl)methyl]-3-methylpyrrolidine-2-carboxylic acid
CID 102784435
3-methyl-1-[(3-methyl-2-pyridinyl)methyl]piperidine-2-carboxylic acid
CID 107072167
2-[4-[(3-methylthiophen-2-yl)methyl]morpholin-3-yl]acetic acid
CID 74243764
1-[[2-(methoxymethyl)phenyl]methyl]-3-methylpyrrolidine-2-carboxylic acid
CID 102786893

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[(3-methylthiophen-2-yl)methyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 3-methyl-1-[(3-methylthiophen-2-yl)methyl]pyrrolidine-2-carboxylic acid (CID 102787300) is 3-methyl-1-[(3-methylthiophen-2-yl)methyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 3-methyl-1-[(3-methylthiophen-2-yl)methyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 3-methyl-1-[(3-methylthiophen-2-yl)methyl]pyrrolidine-2-carboxylic acid is Cc1ccsc1CN1CCC(C)C1C(=O)O.
What is the InChIKey of 3-methyl-1-[(3-methylthiophen-2-yl)methyl]pyrrolidine-2-carboxylic acid?
The InChIKey is JLBFIPUEFFWKII-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2S/c1-8-4-6-16-10(8)7-13-5-3-9(2)11(13)12(14)15/h4,6,9,11H,3,5,7H2,1-2H3,(H,14,15).
What are the key properties of 3-methyl-1-[(3-methylthiophen-2-yl)methyl]pyrrolidine-2-carboxylic acid?
3-methyl-1-[(3-methylthiophen-2-yl)methyl]pyrrolidine-2-carboxylic acid has a molecular weight of 239.34 g/mol, XLogP of 2.35, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[(3-methylthiophen-2-yl)methyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 102787300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).