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

C26H38F3N3O3 — CID 142762528

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

[(2S)-1-[[(3aS,4R,6aR)-2-[[3-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-3-methyl-1-oxobutan-2-yl] N-tert-butyl-N-methylcarbamate (PubChem CID 142762528) has the molecular formula C26H38F3N3O3 and a molecular weight of 497.60 g/mol. Its IUPAC name is [(2S)-1-[[(3aS,4R,6aR)-2-[[3-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-3-methyl-1-oxobutan-2-yl] N-tert-butyl-N-methylcarbamate.

Molecular Properties

• Compound Name: [(2S)-1-[[(3aS,4R,6aR)-2-[[3-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-3-methyl-1-oxobutan-2-yl] N-tert-butyl-N-methylcarbamate
• PubChem CID: 142762528
• Molecular Formula: C26H38F3N3O3
• Molecular Weight: 497.60 g/mol
• Exact Mass: 497.29
• IUPAC Name: [(2S)-1-[[(3aS,4R,6aR)-2-[[3-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-3-methyl-1-oxobutan-2-yl] N-tert-butyl-N-methylcarbamate
• SMILES: CC(C)[C@H](OC(=O)N(C)C(C)(C)C)C(=O)N[C@@H]1CC[C@H]2CN(Cc3cccc(C(F)(F)F)c3)C[C@H]21
• InChI: InChI=1S/C26H38F3N3O3/c1-16(2)22(35-24(34)31(6)25(3,4)5)23(33)30-21-11-10-18-14-32(15-20(18)21)13-17-8-7-9-19(12-17)26(27,28)29/h7-9,12,16,18,20-22H,10-11,13-15H2,1-6H3,(H,30,33)/t18-,20+,21+,22-/m0/s1
• InChIKey: MVSDSSSEKOGNIS-PDGJWGCVSA-N
• XLogP: 4.92
• TPSA: 61.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.60
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of [(2S)-1-[[(3aS,4R,6aR)-2-[[3-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-3-methyl-1-oxobutan-2-yl] N-tert-butyl-N-methylcarbamate (CID 142762528) is [(2S)-1-[[(3aS,4R,6aR)-2-[[3-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-3-methyl-1-oxobutan-2-yl] N-tert-butyl-N-methylcarbamate.

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

The canonical SMILES for [(2S)-1-[[(3aS,4R,6aR)-2-[[3-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-3-methyl-1-oxobutan-2-yl] N-tert-butyl-N-methylcarbamate is CC(C)[C@H](OC(=O)N(C)C(C)(C)C)C(=O)N[C@@H]1CC[C@H]2CN(Cc3cccc(C(F)(F)F)c3)C[C@H]21.

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

The InChIKey is MVSDSSSEKOGNIS-PDGJWGCVSA-N. The full InChI is InChI=1S/C26H38F3N3O3/c1-16(2)22(35-24(34)31(6)25(3,4)5)23(33)30-21-11-10-18-14-32(15-20(18)21)13-17-8-7-9-19(12-17)26(27,28)29/h7-9,12,16,18,20-22H,10-11,13-15H2,1-6H3,(H,30,33)/t18-,20+,21+,22-/m0/s1.

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

[(2S)-1-[[(3aS,4R,6aR)-2-[[3-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-3-methyl-1-oxobutan-2-yl] N-tert-butyl-N-methylcarbamate has a molecular weight of 497.60 g/mol, XLogP of 4.92, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[[(3aS,4R,6aR)-2-[[3-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-3-methyl-1-oxobutan-2-yl] N-tert-butyl-N-methylcarbamate is sourced from PubChem (CID 142762528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).