tert-butyl (4S,5S)-3'-(benzenesulfonyl)-4,5-diphenylspiro[1,3-dioxolane-2,2'-7-azabicyclo[2.2.1]heptane]-7'-carboxylate

C31H33NO6S — CID 166449213

About tert-butyl (4S,5S)-3'-(benzenesulfonyl)-4,5-diphenylspiro[1,3-dioxolane-2,2'-7-azabicyclo[2.2.1]heptane]-7'-carboxylate

tert-butyl (4S,5S)-3'-(benzenesulfonyl)-4,5-diphenylspiro[1,3-dioxolane-2,2'-7-azabicyclo[2.2.1]heptane]-7'-carboxylate (PubChem CID 166449213) has the molecular formula C31H33NO6S and a molecular weight of 547.67 g/mol. Its IUPAC name is tert-butyl (4S,5S)-3'-(benzenesulfonyl)-4,5-diphenylspiro[1,3-dioxolane-2,2'-7-azabicyclo[2.2.1]heptane]-7'-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (4S,5S)-3'-(benzenesulfonyl)-4,5-diphenylspiro[1,3-dioxolane-2,2'-7-azabicyclo[2.2.1]heptane]-7'-carboxylate
• PubChem CID: 166449213
• Molecular Formula: C31H33NO6S
• Molecular Weight: 547.67 g/mol
• Exact Mass: 547.20
• IUPAC Name: tert-butyl (4S,5S)-3'-(benzenesulfonyl)-4,5-diphenylspiro[1,3-dioxolane-2,2'-7-azabicyclo[2.2.1]heptane]-7'-carboxylate
• SMILES: CC(C)(C)OC(=O)N1C2CCC1C1(O[C@@H](c3ccccc3)[C@H](c3ccccc3)O1)C2S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C31H33NO6S/c1-30(2,3)38-29(33)32-24-19-20-25(32)31(28(24)39(34,35)23-17-11-6-12-18-23)36-26(21-13-7-4-8-14-21)27(37-31)22-15-9-5-10-16-22/h4-18,24-28H,19-20H2,1-3H3/t24?,25?,26-,27-,28?/m0/s1
• InChIKey: KQLCEESEGJLCDF-FPVXPQNKSA-N
• XLogP: 5.84
• TPSA: 82.14 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.67
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S,5S)-3'-(benzenesulfonyl)-4,5-diphenylspiro[1,3-dioxolane-2,2'-7-azabicyclo[2.2.1]heptane]-7'-carboxylate?

The IUPAC name of tert-butyl (4S,5S)-3'-(benzenesulfonyl)-4,5-diphenylspiro[1,3-dioxolane-2,2'-7-azabicyclo[2.2.1]heptane]-7'-carboxylate (CID 166449213) is tert-butyl (4S,5S)-3'-(benzenesulfonyl)-4,5-diphenylspiro[1,3-dioxolane-2,2'-7-azabicyclo[2.2.1]heptane]-7'-carboxylate.

What is the SMILES notation for tert-butyl (4S,5S)-3'-(benzenesulfonyl)-4,5-diphenylspiro[1,3-dioxolane-2,2'-7-azabicyclo[2.2.1]heptane]-7'-carboxylate?

The canonical SMILES for tert-butyl (4S,5S)-3'-(benzenesulfonyl)-4,5-diphenylspiro[1,3-dioxolane-2,2'-7-azabicyclo[2.2.1]heptane]-7'-carboxylate is CC(C)(C)OC(=O)N1C2CCC1C1(O[C@@H](c3ccccc3)[C@H](c3ccccc3)O1)C2S(=O)(=O)c1ccccc1.

What is the InChIKey of tert-butyl (4S,5S)-3'-(benzenesulfonyl)-4,5-diphenylspiro[1,3-dioxolane-2,2'-7-azabicyclo[2.2.1]heptane]-7'-carboxylate?

The InChIKey is KQLCEESEGJLCDF-FPVXPQNKSA-N. The full InChI is InChI=1S/C31H33NO6S/c1-30(2,3)38-29(33)32-24-19-20-25(32)31(28(24)39(34,35)23-17-11-6-12-18-23)36-26(21-13-7-4-8-14-21)27(37-31)22-15-9-5-10-16-22/h4-18,24-28H,19-20H2,1-3H3/t24?,25?,26-,27-,28?/m0/s1.

What are the key properties of tert-butyl (4S,5S)-3'-(benzenesulfonyl)-4,5-diphenylspiro[1,3-dioxolane-2,2'-7-azabicyclo[2.2.1]heptane]-7'-carboxylate?

tert-butyl (4S,5S)-3'-(benzenesulfonyl)-4,5-diphenylspiro[1,3-dioxolane-2,2'-7-azabicyclo[2.2.1]heptane]-7'-carboxylate has a molecular weight of 547.67 g/mol, XLogP of 5.84, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (4S,5S)-3'-(benzenesulfonyl)-4,5-diphenylspiro[1,3-dioxolane-2,2'-7-azabicyclo[2.2.1]heptane]-7'-carboxylate is sourced from PubChem (CID 166449213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).