[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-[4-(trifluoromethoxy)phenyl]spiro[3,4-dihydro-1H-naphthalene-2,1'-cyclopropane]-1-yl]carbamate

C27H29F3N2O3 — CID 156739989

About [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-[4-(trifluoromethoxy)phenyl]spiro[3,4-dihydro-1H-naphthalene-2,1'-cyclopropane]-1-yl]carbamate

[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-[4-(trifluoromethoxy)phenyl]spiro[3,4-dihydro-1H-naphthalene-2,1'-cyclopropane]-1-yl]carbamate (PubChem CID 156739989) has the molecular formula C27H29F3N2O3 and a molecular weight of 486.53 g/mol. Its IUPAC name is [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-[4-(trifluoromethoxy)phenyl]spiro[3,4-dihydro-1H-naphthalene-2,1'-cyclopropane]-1-yl]carbamate.

Molecular Properties

• Compound Name: [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-[4-(trifluoromethoxy)phenyl]spiro[3,4-dihydro-1H-naphthalene-2,1'-cyclopropane]-1-yl]carbamate
• PubChem CID: 156739989
• Molecular Formula: C27H29F3N2O3
• Molecular Weight: 486.53 g/mol
• Exact Mass: 486.21
• IUPAC Name: [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-[4-(trifluoromethoxy)phenyl]spiro[3,4-dihydro-1H-naphthalene-2,1'-cyclopropane]-1-yl]carbamate
• SMILES: O=C(NC1c2cc(-c3ccc(OC(F)(F)F)cc3)ccc2CCC12CC2)O[C@@H]1CN2CCC1CC2
• InChI: InChI=1S/C27H29F3N2O3/c28-27(29,30)35-21-5-3-17(4-6-21)20-2-1-18-7-10-26(11-12-26)24(22(18)15-20)31-25(33)34-23-16-32-13-8-19(23)9-14-32/h1-6,15,19,23-24H,7-14,16H2,(H,31,33)/t23-,24?/m1/s1
• InChIKey: BATZHBFRXDJCTB-MIHMCVIASA-N
• XLogP: 5.84
• TPSA: 50.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.53
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-[4-(trifluoromethoxy)phenyl]spiro[3,4-dihydro-1H-naphthalene-2,1'-cyclopropane]-1-yl]carbamate?

The IUPAC name of [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-[4-(trifluoromethoxy)phenyl]spiro[3,4-dihydro-1H-naphthalene-2,1'-cyclopropane]-1-yl]carbamate (CID 156739989) is [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-[4-(trifluoromethoxy)phenyl]spiro[3,4-dihydro-1H-naphthalene-2,1'-cyclopropane]-1-yl]carbamate.

What is the SMILES notation for [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-[4-(trifluoromethoxy)phenyl]spiro[3,4-dihydro-1H-naphthalene-2,1'-cyclopropane]-1-yl]carbamate?

The canonical SMILES for [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-[4-(trifluoromethoxy)phenyl]spiro[3,4-dihydro-1H-naphthalene-2,1'-cyclopropane]-1-yl]carbamate is O=C(NC1c2cc(-c3ccc(OC(F)(F)F)cc3)ccc2CCC12CC2)O[C@@H]1CN2CCC1CC2.

What is the InChIKey of [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-[4-(trifluoromethoxy)phenyl]spiro[3,4-dihydro-1H-naphthalene-2,1'-cyclopropane]-1-yl]carbamate?

The InChIKey is BATZHBFRXDJCTB-MIHMCVIASA-N. The full InChI is InChI=1S/C27H29F3N2O3/c28-27(29,30)35-21-5-3-17(4-6-21)20-2-1-18-7-10-26(11-12-26)24(22(18)15-20)31-25(33)34-23-16-32-13-8-19(23)9-14-32/h1-6,15,19,23-24H,7-14,16H2,(H,31,33)/t23-,24?/m1/s1.

What are the key properties of [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-[4-(trifluoromethoxy)phenyl]spiro[3,4-dihydro-1H-naphthalene-2,1'-cyclopropane]-1-yl]carbamate?

[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-[4-(trifluoromethoxy)phenyl]spiro[3,4-dihydro-1H-naphthalene-2,1'-cyclopropane]-1-yl]carbamate has a molecular weight of 486.53 g/mol, XLogP of 5.84, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-[4-(trifluoromethoxy)phenyl]spiro[3,4-dihydro-1H-naphthalene-2,1'-cyclopropane]-1-yl]carbamate is sourced from PubChem (CID 156739989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).