2-methyl-1-[(2-methyl-3-methylsulfanylpropyl)carbamoyl]pyrrolidine-3-carboxylic acid

C12H22N2O3S — CID 79383140

IUPAC2-methyl-1-[(2-methyl-3-methylsulfanylpropyl)carbamoyl]pyrrolidine-3-carboxylic acid
SMILESCSCC(C)CNC(=O)N1CCC(C(=O)O)C1C
InChIInChI=1S/C12H22N2O3S/c1-8(7-18-3)6-13-12(17)14-5-4-10(9(14)2)11(15)16/h8-10H,4-7H2,1-3H3,(H,13,17)(H,15,16)
InChIKeyOMDCCVYGZAIXIM-UHFFFAOYSA-N
MW274.39 g/mol
LogP1.49
Rot. Bonds5

About 2-methyl-1-[(2-methyl-3-methylsulfanylpropyl)carbamoyl]pyrrolidine-3-carboxylic acid

2-methyl-1-[(2-methyl-3-methylsulfanylpropyl)carbamoyl]pyrrolidine-3-carboxylic acid (PubChem CID 79383140) has the molecular formula C12H22N2O3S and a molecular weight of 274.39 g/mol. Its IUPAC name is 2-methyl-1-[(2-methyl-3-methylsulfanylpropyl)carbamoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name2-methyl-1-[(2-methyl-3-methylsulfanylpropyl)carbamoyl]pyrrolidine-3-carboxylic acid
PubChem CID79383140
Molecular FormulaC12H22N2O3S
Molecular Weight274.39 g/mol
Exact Mass274.14
IUPAC Name2-methyl-1-[(2-methyl-3-methylsulfanylpropyl)carbamoyl]pyrrolidine-3-carboxylic acid
SMILESCSCC(C)CNC(=O)N1CCC(C(=O)O)C1C
InChIInChI=1S/C12H22N2O3S/c1-8(7-18-3)6-13-12(17)14-5-4-10(9(14)2)11(15)16/h8-10H,4-7H2,1-3H3,(H,13,17)(H,15,16)
InChIKeyOMDCCVYGZAIXIM-UHFFFAOYSA-N
XLogP1.49
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.39
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(2-methyl-3-methylsulfanylpropyl)carbamoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 2-methyl-1-[(2-methyl-3-methylsulfanylpropyl)carbamoyl]pyrrolidine-3-carboxylic acid (CID 79383140) is 2-methyl-1-[(2-methyl-3-methylsulfanylpropyl)carbamoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 2-methyl-1-[(2-methyl-3-methylsulfanylpropyl)carbamoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 2-methyl-1-[(2-methyl-3-methylsulfanylpropyl)carbamoyl]pyrrolidine-3-carboxylic acid is CSCC(C)CNC(=O)N1CCC(C(=O)O)C1C.
What is the InChIKey of 2-methyl-1-[(2-methyl-3-methylsulfanylpropyl)carbamoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is OMDCCVYGZAIXIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O3S/c1-8(7-18-3)6-13-12(17)14-5-4-10(9(14)2)11(15)16/h8-10H,4-7H2,1-3H3,(H,13,17)(H,15,16).
What are the key properties of 2-methyl-1-[(2-methyl-3-methylsulfanylpropyl)carbamoyl]pyrrolidine-3-carboxylic acid?
2-methyl-1-[(2-methyl-3-methylsulfanylpropyl)carbamoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 274.39 g/mol, XLogP of 1.49, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(2-methyl-3-methylsulfanylpropyl)carbamoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 79383140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).