tert-butyl 3-[[(1R,3S)-3-propan-2-yl-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]amino]pyrrolidine-1-carboxylate

C28H40F3N3O3 — CID 10007004

About tert-butyl 3-[[(1R,3S)-3-propan-2-yl-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]amino]pyrrolidine-1-carboxylate

tert-butyl 3-[[(1R,3S)-3-propan-2-yl-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]amino]pyrrolidine-1-carboxylate (PubChem CID 10007004) has the molecular formula C28H40F3N3O3 and a molecular weight of 523.64 g/mol. Its IUPAC name is tert-butyl 3-[[(1R,3S)-3-propan-2-yl-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]amino]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[[(1R,3S)-3-propan-2-yl-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]amino]pyrrolidine-1-carboxylate
• PubChem CID: 10007004
• Molecular Formula: C28H40F3N3O3
• Molecular Weight: 523.64 g/mol
• Exact Mass: 523.30
• IUPAC Name: tert-butyl 3-[[(1R,3S)-3-propan-2-yl-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]amino]pyrrolidine-1-carboxylate
• SMILES: CC(C)[C@]1(C(=O)N2CCc3ccc(C(F)(F)F)cc3C2)CC[C@@H](NC2CCN(C(=O)OC(C)(C)C)C2)C1
• InChI: InChI=1S/C28H40F3N3O3/c1-18(2)27(24(35)33-12-9-19-6-7-21(28(29,30)31)14-20(19)16-33)11-8-22(15-27)32-23-10-13-34(17-23)25(36)37-26(3,4)5/h6-7,14,18,22-23,32H,8-13,15-17H2,1-5H3/t22-,23?,27+/m1/s1
• InChIKey: IVQHLMDJTXESLS-SNGJGGBOSA-N
• XLogP: 5.38
• TPSA: 61.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.64
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[(1R,3S)-3-propan-2-yl-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]amino]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[[(1R,3S)-3-propan-2-yl-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]amino]pyrrolidine-1-carboxylate (CID 10007004) is tert-butyl 3-[[(1R,3S)-3-propan-2-yl-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]amino]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[[(1R,3S)-3-propan-2-yl-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]amino]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[[(1R,3S)-3-propan-2-yl-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]amino]pyrrolidine-1-carboxylate is CC(C)[C@]1(C(=O)N2CCc3ccc(C(F)(F)F)cc3C2)CC[C@@H](NC2CCN(C(=O)OC(C)(C)C)C2)C1.

What is the InChIKey of tert-butyl 3-[[(1R,3S)-3-propan-2-yl-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]amino]pyrrolidine-1-carboxylate?

The InChIKey is IVQHLMDJTXESLS-SNGJGGBOSA-N. The full InChI is InChI=1S/C28H40F3N3O3/c1-18(2)27(24(35)33-12-9-19-6-7-21(28(29,30)31)14-20(19)16-33)11-8-22(15-27)32-23-10-13-34(17-23)25(36)37-26(3,4)5/h6-7,14,18,22-23,32H,8-13,15-17H2,1-5H3/t22-,23?,27+/m1/s1.

What are the key properties of tert-butyl 3-[[(1R,3S)-3-propan-2-yl-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]amino]pyrrolidine-1-carboxylate?

tert-butyl 3-[[(1R,3S)-3-propan-2-yl-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]amino]pyrrolidine-1-carboxylate has a molecular weight of 523.64 g/mol, XLogP of 5.38, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[(1R,3S)-3-propan-2-yl-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 10007004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).