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

C13H18N2O3S — CID 102782899

IUPAC3-methyl-1-[(3-methylthiophen-2-yl)methylcarbamoyl]pyrrolidine-2-carboxylic acid
SMILESCc1ccsc1CNC(=O)N1CCC(C)C1C(=O)O
InChIInChI=1S/C13H18N2O3S/c1-8-4-6-19-10(8)7-14-13(18)15-5-3-9(2)11(15)12(16)17/h4,6,9,11H,3,5,7H2,1-2H3,(H,14,18)(H,16,17)
InChIKeyHBGUIPFRSTZSGH-UHFFFAOYSA-N
MW282.36 g/mol
LogP2.06
Rot. Bonds3

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

3-methyl-1-[(3-methylthiophen-2-yl)methylcarbamoyl]pyrrolidine-2-carboxylic acid (PubChem CID 102782899) has the molecular formula C13H18N2O3S and a molecular weight of 282.36 g/mol. Its IUPAC name is 3-methyl-1-[(3-methylthiophen-2-yl)methylcarbamoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name3-methyl-1-[(3-methylthiophen-2-yl)methylcarbamoyl]pyrrolidine-2-carboxylic acid
PubChem CID102782899
Molecular FormulaC13H18N2O3S
Molecular Weight282.36 g/mol
Exact Mass282.10
IUPAC Name3-methyl-1-[(3-methylthiophen-2-yl)methylcarbamoyl]pyrrolidine-2-carboxylic acid
SMILESCc1ccsc1CNC(=O)N1CCC(C)C1C(=O)O
InChIInChI=1S/C13H18N2O3S/c1-8-4-6-19-10(8)7-14-13(18)15-5-3-9(2)11(15)12(16)17/h4,6,9,11H,3,5,7H2,1-2H3,(H,14,18)(H,16,17)
InChIKeyHBGUIPFRSTZSGH-UHFFFAOYSA-N
XLogP2.06
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.36
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-methyl-1-[(3-methylthiophen-2-yl)methyl]pyrrolidine-2-carboxylic acid
CID 102787300
3-methyl-1-(1,3-thiazol-5-ylmethylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 102783080
1-[(2-ethylphenyl)methylcarbamoyl]-3-methylpyrrolidine-2-carboxylic acid
CID 102782795
1-[(4-bromophenyl)methylcarbamoyl]-3-methylpyrrolidine-2-carboxylic acid
CID 102781705
3-methyl-1-[(4-methylphenyl)methylcarbamoyl]piperidine-2-carboxylic acid
CID 107071273
1-[(3-ethylthiophen-2-yl)methylcarbamoyl]-2-methylpiperidine-4-carboxylic acid
CID 106744430
1-[(3-bromophenyl)methylcarbamoyl]-3-methylpyrrolidine-2-carboxylic acid
CID 102781965
1-[(3-bromothiophen-2-yl)methylcarbamoyl]-2-methylpiperidine-4-carboxylic acid
CID 106744435
N-[(3-methylthiophen-2-yl)methyl]piperazine-1-carboxamide
CID 115171574
1-[(2-ethoxy-2-oxoethyl)carbamoyl]-3-methylpyrrolidine-2-carboxylic acid
CID 102781899
2-(4-hydroxypiperidin-1-yl)-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 110898342
3-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 114184257

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[(3-methylthiophen-2-yl)methylcarbamoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 3-methyl-1-[(3-methylthiophen-2-yl)methylcarbamoyl]pyrrolidine-2-carboxylic acid (CID 102782899) is 3-methyl-1-[(3-methylthiophen-2-yl)methylcarbamoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 3-methyl-1-[(3-methylthiophen-2-yl)methylcarbamoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 3-methyl-1-[(3-methylthiophen-2-yl)methylcarbamoyl]pyrrolidine-2-carboxylic acid is Cc1ccsc1CNC(=O)N1CCC(C)C1C(=O)O.
What is the InChIKey of 3-methyl-1-[(3-methylthiophen-2-yl)methylcarbamoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is HBGUIPFRSTZSGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3S/c1-8-4-6-19-10(8)7-14-13(18)15-5-3-9(2)11(15)12(16)17/h4,6,9,11H,3,5,7H2,1-2H3,(H,14,18)(H,16,17).
What are the key properties of 3-methyl-1-[(3-methylthiophen-2-yl)methylcarbamoyl]pyrrolidine-2-carboxylic acid?
3-methyl-1-[(3-methylthiophen-2-yl)methylcarbamoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 282.36 g/mol, XLogP of 2.06, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[(3-methylthiophen-2-yl)methylcarbamoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 102782899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).