[(2S)-1-[[(3aR,4S,6aS)-2-[[4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-4-methyl-1-oxopentan-2-yl] N-tert-butyl-N-methylcarbamate

C27H40F3N3O3 — CID 142762522

About [(2S)-1-[[(3aR,4S,6aS)-2-[[4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-4-methyl-1-oxopentan-2-yl] N-tert-butyl-N-methylcarbamate

[(2S)-1-[[(3aR,4S,6aS)-2-[[4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-4-methyl-1-oxopentan-2-yl] N-tert-butyl-N-methylcarbamate (PubChem CID 142762522) has the molecular formula C27H40F3N3O3 and a molecular weight of 511.63 g/mol. Its IUPAC name is [(2S)-1-[[(3aR,4S,6aS)-2-[[4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-4-methyl-1-oxopentan-2-yl] N-tert-butyl-N-methylcarbamate.

Molecular Properties

• Compound Name: [(2S)-1-[[(3aR,4S,6aS)-2-[[4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-4-methyl-1-oxopentan-2-yl] N-tert-butyl-N-methylcarbamate
• PubChem CID: 142762522
• Molecular Formula: C27H40F3N3O3
• Molecular Weight: 511.63 g/mol
• Exact Mass: 511.30
• IUPAC Name: [(2S)-1-[[(3aR,4S,6aS)-2-[[4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-4-methyl-1-oxopentan-2-yl] N-tert-butyl-N-methylcarbamate
• SMILES: CC(C)C[C@H](OC(=O)N(C)C(C)(C)C)C(=O)N[C@H]1CC[C@@H]2CN(Cc3ccc(C(F)(F)F)cc3)C[C@@H]21
• InChI: InChI=1S/C27H40F3N3O3/c1-17(2)13-23(36-25(35)32(6)26(3,4)5)24(34)31-22-12-9-19-15-33(16-21(19)22)14-18-7-10-20(11-8-18)27(28,29)30/h7-8,10-11,17,19,21-23H,9,12-16H2,1-6H3,(H,31,34)/t19-,21+,22+,23+/m1/s1
• InChIKey: CWEHXRRCQCMNPE-SWUCNREESA-N
• XLogP: 5.31
• TPSA: 61.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.63
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[(3aR,4S,6aS)-2-[[4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-4-methyl-1-oxopentan-2-yl] N-tert-butyl-N-methylcarbamate?

The IUPAC name of [(2S)-1-[[(3aR,4S,6aS)-2-[[4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-4-methyl-1-oxopentan-2-yl] N-tert-butyl-N-methylcarbamate (CID 142762522) is [(2S)-1-[[(3aR,4S,6aS)-2-[[4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-4-methyl-1-oxopentan-2-yl] N-tert-butyl-N-methylcarbamate.

What is the SMILES notation for [(2S)-1-[[(3aR,4S,6aS)-2-[[4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-4-methyl-1-oxopentan-2-yl] N-tert-butyl-N-methylcarbamate?

The canonical SMILES for [(2S)-1-[[(3aR,4S,6aS)-2-[[4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-4-methyl-1-oxopentan-2-yl] N-tert-butyl-N-methylcarbamate is CC(C)C[C@H](OC(=O)N(C)C(C)(C)C)C(=O)N[C@H]1CC[C@@H]2CN(Cc3ccc(C(F)(F)F)cc3)C[C@@H]21.

What is the InChIKey of [(2S)-1-[[(3aR,4S,6aS)-2-[[4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-4-methyl-1-oxopentan-2-yl] N-tert-butyl-N-methylcarbamate?

The InChIKey is CWEHXRRCQCMNPE-SWUCNREESA-N. The full InChI is InChI=1S/C27H40F3N3O3/c1-17(2)13-23(36-25(35)32(6)26(3,4)5)24(34)31-22-12-9-19-15-33(16-21(19)22)14-18-7-10-20(11-8-18)27(28,29)30/h7-8,10-11,17,19,21-23H,9,12-16H2,1-6H3,(H,31,34)/t19-,21+,22+,23+/m1/s1.

What are the key properties of [(2S)-1-[[(3aR,4S,6aS)-2-[[4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-4-methyl-1-oxopentan-2-yl] N-tert-butyl-N-methylcarbamate?

[(2S)-1-[[(3aR,4S,6aS)-2-[[4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-4-methyl-1-oxopentan-2-yl] N-tert-butyl-N-methylcarbamate has a molecular weight of 511.63 g/mol, XLogP of 5.31, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[[(3aR,4S,6aS)-2-[[4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-4-methyl-1-oxopentan-2-yl] N-tert-butyl-N-methylcarbamate is sourced from PubChem (CID 142762522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).