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

C27H40F3N3O3 — CID 66589982

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

tert-butyl N-[(3aS,4R,6aR)-2-[[3-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-N-[(2R)-4-methyl-2-(methylamino)pentanoyl]carbamate (PubChem CID 66589982) has the molecular formula C27H40F3N3O3 and a molecular weight of 511.63 g/mol. Its IUPAC name is tert-butyl N-[(3aS,4R,6aR)-2-[[3-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-N-[(2R)-4-methyl-2-(methylamino)pentanoyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(3aS,4R,6aR)-2-[[3-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-N-[(2R)-4-methyl-2-(methylamino)pentanoyl]carbamate
• PubChem CID: 66589982
• Molecular Formula: C27H40F3N3O3
• Molecular Weight: 511.63 g/mol
• Exact Mass: 511.30
• IUPAC Name: tert-butyl N-[(3aS,4R,6aR)-2-[[3-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-N-[(2R)-4-methyl-2-(methylamino)pentanoyl]carbamate
• SMILES: CN[C@H](CC(C)C)C(=O)N(C(=O)OC(C)(C)C)[C@@H]1CC[C@H]2CN(Cc3cccc(C(F)(F)F)c3)C[C@H]21
• InChI: InChI=1S/C27H40F3N3O3/c1-17(2)12-22(31-6)24(34)33(25(35)36-26(3,4)5)23-11-10-19-15-32(16-21(19)23)14-18-8-7-9-20(13-18)27(28,29)30/h7-9,13,17,19,21-23,31H,10-12,14-16H2,1-6H3/t19-,21+,22+,23+/m0/s1
• InChIKey: BNZSUIBKSYNSRR-MLDBQTBOSA-N
• XLogP: 5.31
• TPSA: 61.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• 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	5

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[(3aS,4R,6aR)-2-[[3-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-N-[(2R)-4-methyl-2-(methylamino)pentanoyl]carbamate (CID 66589982) is tert-butyl N-[(3aS,4R,6aR)-2-[[3-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-N-[(2R)-4-methyl-2-(methylamino)pentanoyl]carbamate.

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

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

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

The InChIKey is BNZSUIBKSYNSRR-MLDBQTBOSA-N. The full InChI is InChI=1S/C27H40F3N3O3/c1-17(2)12-22(31-6)24(34)33(25(35)36-26(3,4)5)23-11-10-19-15-32(16-21(19)23)14-18-8-7-9-20(13-18)27(28,29)30/h7-9,13,17,19,21-23,31H,10-12,14-16H2,1-6H3/t19-,21+,22+,23+/m0/s1.

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

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

Where does this data come from?

All data for tert-butyl N-[(3aS,4R,6aR)-2-[[3-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-N-[(2R)-4-methyl-2-(methylamino)pentanoyl]carbamate is sourced from PubChem (CID 66589982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).