(3aR,6aR)-2-methylsulfonyl-N-propan-2-yl-3a-(pyrrolidine-1-carbonyl)spiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-1'-carboxamide

C21H36N4O4S — CID 125231691

About (3aR,6aR)-2-methylsulfonyl-N-propan-2-yl-3a-(pyrrolidine-1-carbonyl)spiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-1'-carboxamide

(3aR,6aR)-2-methylsulfonyl-N-propan-2-yl-3a-(pyrrolidine-1-carbonyl)spiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-1'-carboxamide (PubChem CID 125231691) has the molecular formula C21H36N4O4S and a molecular weight of 440.61 g/mol. Its IUPAC name is (3aR,6aR)-2-methylsulfonyl-N-propan-2-yl-3a-(pyrrolidine-1-carbonyl)spiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-1'-carboxamide.

Molecular Properties

• Compound Name: (3aR,6aR)-2-methylsulfonyl-N-propan-2-yl-3a-(pyrrolidine-1-carbonyl)spiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-1'-carboxamide
• PubChem CID: 125231691
• Molecular Formula: C21H36N4O4S
• Molecular Weight: 440.61 g/mol
• Exact Mass: 440.25
• IUPAC Name: (3aR,6aR)-2-methylsulfonyl-N-propan-2-yl-3a-(pyrrolidine-1-carbonyl)spiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-1'-carboxamide
• SMILES: CC(C)NC(=O)N1CCC2(CC1)CC[C@]1(C(=O)N3CCCC3)CN(S(C)(=O)=O)C[C@H]21
• InChI: InChI=1S/C21H36N4O4S/c1-16(2)22-19(27)24-12-8-20(9-13-24)6-7-21(18(26)23-10-4-5-11-23)15-25(14-17(20)21)30(3,28)29/h16-17H,4-15H2,1-3H3,(H,22,27)/t17-,21+/m1/s1
• InChIKey: WDXPXZPRZLOWBR-UTKZUKDTSA-N
• XLogP: 1.48
• TPSA: 90.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.61
LogP ≤ 5	1.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-2-methylsulfonyl-N-propan-2-yl-3a-(pyrrolidine-1-carbonyl)spiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-1'-carboxamide?

The IUPAC name of (3aR,6aR)-2-methylsulfonyl-N-propan-2-yl-3a-(pyrrolidine-1-carbonyl)spiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-1'-carboxamide (CID 125231691) is (3aR,6aR)-2-methylsulfonyl-N-propan-2-yl-3a-(pyrrolidine-1-carbonyl)spiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-1'-carboxamide.

What is the SMILES notation for (3aR,6aR)-2-methylsulfonyl-N-propan-2-yl-3a-(pyrrolidine-1-carbonyl)spiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-1'-carboxamide?

The canonical SMILES for (3aR,6aR)-2-methylsulfonyl-N-propan-2-yl-3a-(pyrrolidine-1-carbonyl)spiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-1'-carboxamide is CC(C)NC(=O)N1CCC2(CC1)CC[C@]1(C(=O)N3CCCC3)CN(S(C)(=O)=O)C[C@H]21.

What is the InChIKey of (3aR,6aR)-2-methylsulfonyl-N-propan-2-yl-3a-(pyrrolidine-1-carbonyl)spiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-1'-carboxamide?

The InChIKey is WDXPXZPRZLOWBR-UTKZUKDTSA-N. The full InChI is InChI=1S/C21H36N4O4S/c1-16(2)22-19(27)24-12-8-20(9-13-24)6-7-21(18(26)23-10-4-5-11-23)15-25(14-17(20)21)30(3,28)29/h16-17H,4-15H2,1-3H3,(H,22,27)/t17-,21+/m1/s1.

What are the key properties of (3aR,6aR)-2-methylsulfonyl-N-propan-2-yl-3a-(pyrrolidine-1-carbonyl)spiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-1'-carboxamide?

(3aR,6aR)-2-methylsulfonyl-N-propan-2-yl-3a-(pyrrolidine-1-carbonyl)spiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-1'-carboxamide has a molecular weight of 440.61 g/mol, XLogP of 1.48, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,6aR)-2-methylsulfonyl-N-propan-2-yl-3a-(pyrrolidine-1-carbonyl)spiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-1'-carboxamide is sourced from PubChem (CID 125231691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).