2-[methyl(4-methylsulfanylbutan-2-yl)carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid

C15H26N2O3S — CID 102890881

About 2-[methyl(4-methylsulfanylbutan-2-yl)carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid

2-[methyl(4-methylsulfanylbutan-2-yl)carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid (PubChem CID 102890881) has the molecular formula C15H26N2O3S and a molecular weight of 314.45 g/mol. Its IUPAC name is 2-[methyl(4-methylsulfanylbutan-2-yl)carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid.

Molecular Properties

• Compound Name: 2-[methyl(4-methylsulfanylbutan-2-yl)carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
• PubChem CID: 102890881
• Molecular Formula: C15H26N2O3S
• Molecular Weight: 314.45 g/mol
• Exact Mass: 314.17
• IUPAC Name: 2-[methyl(4-methylsulfanylbutan-2-yl)carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
• SMILES: CSCCC(C)N(C)C(=O)N1CC2CCCC2C1C(=O)O
• InChI: InChI=1S/C15H26N2O3S/c1-10(7-8-21-3)16(2)15(20)17-9-11-5-4-6-12(11)13(17)14(18)19/h10-13H,4-9H2,1-3H3,(H,18,19)
• InChIKey: FJJFQUQWICCZEF-UHFFFAOYSA-N
• XLogP: 2.36
• TPSA: 60.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	314.45
LogP ≤ 5	2.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-[methyl(4-methylsulfanylbutan-2-yl)carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?

The IUPAC name of 2-[methyl(4-methylsulfanylbutan-2-yl)carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid (CID 102890881) is 2-[methyl(4-methylsulfanylbutan-2-yl)carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid.

What is the SMILES notation for 2-[methyl(4-methylsulfanylbutan-2-yl)carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?

The canonical SMILES for 2-[methyl(4-methylsulfanylbutan-2-yl)carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid is CSCCC(C)N(C)C(=O)N1CC2CCCC2C1C(=O)O.

What is the InChIKey of 2-[methyl(4-methylsulfanylbutan-2-yl)carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?

The InChIKey is FJJFQUQWICCZEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2O3S/c1-10(7-8-21-3)16(2)15(20)17-9-11-5-4-6-12(11)13(17)14(18)19/h10-13H,4-9H2,1-3H3,(H,18,19).

What are the key properties of 2-[methyl(4-methylsulfanylbutan-2-yl)carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?

2-[methyl(4-methylsulfanylbutan-2-yl)carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid has a molecular weight of 314.45 g/mol, XLogP of 2.36, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[methyl(4-methylsulfanylbutan-2-yl)carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 102890881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).