[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(3-tert-butylphenyl)-6-fluoro-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate

C29H37FN2O2 — CID 156739484

About [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(3-tert-butylphenyl)-6-fluoro-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate

[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(3-tert-butylphenyl)-6-fluoro-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate (PubChem CID 156739484) has the molecular formula C29H37FN2O2 and a molecular weight of 464.63 g/mol. Its IUPAC name is [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(3-tert-butylphenyl)-6-fluoro-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate.

Molecular Properties

• Compound Name: [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(3-tert-butylphenyl)-6-fluoro-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate
• PubChem CID: 156739484
• Molecular Formula: C29H37FN2O2
• Molecular Weight: 464.63 g/mol
• Exact Mass: 464.28
• IUPAC Name: [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(3-tert-butylphenyl)-6-fluoro-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate
• SMILES: CC(C)(C)c1cccc(-c2cc3c(cc2F)C(NC(=O)O[C@@H]2CN4CCC2CC4)C(C)(C)C3)c1
• InChI: InChI=1S/C29H37FN2O2/c1-28(2,3)21-8-6-7-19(13-21)22-14-20-16-29(4,5)26(23(20)15-24(22)30)31-27(33)34-25-17-32-11-9-18(25)10-12-32/h6-8,13-15,18,25-26H,9-12,16-17H2,1-5H3,(H,31,33)/t25-,26?/m1/s1
• InChIKey: WWKDXDHNMVDRAD-DCWQJPKNSA-N
• XLogP: 6.23
• TPSA: 41.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.63
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(3-tert-butylphenyl)-6-fluoro-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate?

The IUPAC name of [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(3-tert-butylphenyl)-6-fluoro-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate (CID 156739484) is [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(3-tert-butylphenyl)-6-fluoro-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate.

What is the SMILES notation for [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(3-tert-butylphenyl)-6-fluoro-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate?

The canonical SMILES for [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(3-tert-butylphenyl)-6-fluoro-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate is CC(C)(C)c1cccc(-c2cc3c(cc2F)C(NC(=O)O[C@@H]2CN4CCC2CC4)C(C)(C)C3)c1.

What is the InChIKey of [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(3-tert-butylphenyl)-6-fluoro-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate?

The InChIKey is WWKDXDHNMVDRAD-DCWQJPKNSA-N. The full InChI is InChI=1S/C29H37FN2O2/c1-28(2,3)21-8-6-7-19(13-21)22-14-20-16-29(4,5)26(23(20)15-24(22)30)31-27(33)34-25-17-32-11-9-18(25)10-12-32/h6-8,13-15,18,25-26H,9-12,16-17H2,1-5H3,(H,31,33)/t25-,26?/m1/s1.

What are the key properties of [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(3-tert-butylphenyl)-6-fluoro-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate?

[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(3-tert-butylphenyl)-6-fluoro-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate has a molecular weight of 464.63 g/mol, XLogP of 6.23, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(3-tert-butylphenyl)-6-fluoro-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate is sourced from PubChem (CID 156739484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).