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

C24H33F3N2O3 — CID 58784552

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

tert-butyl N-[(1R,3S)-3-propan-2-yl-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]carbamate (PubChem CID 58784552) has the molecular formula C24H33F3N2O3 and a molecular weight of 454.53 g/mol. Its IUPAC name is tert-butyl N-[(1R,3S)-3-propan-2-yl-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(1R,3S)-3-propan-2-yl-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]carbamate
• PubChem CID: 58784552
• Molecular Formula: C24H33F3N2O3
• Molecular Weight: 454.53 g/mol
• Exact Mass: 454.24
• IUPAC Name: tert-butyl N-[(1R,3S)-3-propan-2-yl-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]carbamate
• SMILES: CC(C)[C@]1(C(=O)N2CCc3ccc(C(F)(F)F)cc3C2)CC[C@@H](NC(=O)OC(C)(C)C)C1
• InChI: InChI=1S/C24H33F3N2O3/c1-15(2)23(10-8-19(13-23)28-21(31)32-22(3,4)5)20(30)29-11-9-16-6-7-18(24(25,26)27)12-17(16)14-29/h6-7,12,15,19H,8-11,13-14H2,1-5H3,(H,28,31)/t19-,23+/m1/s1
• InChIKey: KRMBCEHPGRMZRE-XXBNENTESA-N
• XLogP: 5.31
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.53
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[(1R,3S)-3-propan-2-yl-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]carbamate (CID 58784552) is tert-butyl N-[(1R,3S)-3-propan-2-yl-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]carbamate.

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

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

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

The InChIKey is KRMBCEHPGRMZRE-XXBNENTESA-N. The full InChI is InChI=1S/C24H33F3N2O3/c1-15(2)23(10-8-19(13-23)28-21(31)32-22(3,4)5)20(30)29-11-9-16-6-7-18(24(25,26)27)12-17(16)14-29/h6-7,12,15,19H,8-11,13-14H2,1-5H3,(H,28,31)/t19-,23+/m1/s1.

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

tert-butyl N-[(1R,3S)-3-propan-2-yl-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]carbamate has a molecular weight of 454.53 g/mol, XLogP of 5.31, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1R,3S)-3-propan-2-yl-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]carbamate is sourced from PubChem (CID 58784552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).