tert-butyl (7S)-7-[4-[3,4,5-trimethyl-2-[(E)-oxolan-3-ylidenemethyl]phenyl]piperidin-1-yl]-5-oxa-2-azaspiro[3.4]octane-2-carboxylate

C30H44N2O4 — CID 170384192

About tert-butyl (7S)-7-[4-[3,4,5-trimethyl-2-[(E)-oxolan-3-ylidenemethyl]phenyl]piperidin-1-yl]-5-oxa-2-azaspiro[3.4]octane-2-carboxylate

tert-butyl (7S)-7-[4-[3,4,5-trimethyl-2-[(E)-oxolan-3-ylidenemethyl]phenyl]piperidin-1-yl]-5-oxa-2-azaspiro[3.4]octane-2-carboxylate (PubChem CID 170384192) has the molecular formula C30H44N2O4 and a molecular weight of 496.69 g/mol. Its IUPAC name is tert-butyl (7S)-7-[4-[3,4,5-trimethyl-2-[(E)-oxolan-3-ylidenemethyl]phenyl]piperidin-1-yl]-5-oxa-2-azaspiro[3.4]octane-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (7S)-7-[4-[3,4,5-trimethyl-2-[(E)-oxolan-3-ylidenemethyl]phenyl]piperidin-1-yl]-5-oxa-2-azaspiro[3.4]octane-2-carboxylate
• PubChem CID: 170384192
• Molecular Formula: C30H44N2O4
• Molecular Weight: 496.69 g/mol
• Exact Mass: 496.33
• IUPAC Name: tert-butyl (7S)-7-[4-[3,4,5-trimethyl-2-[(E)-oxolan-3-ylidenemethyl]phenyl]piperidin-1-yl]-5-oxa-2-azaspiro[3.4]octane-2-carboxylate
• SMILES: Cc1cc(C2CCN([C@@H]3COC4(C3)CN(C(=O)OC(C)(C)C)C4)CC2)c(/C=C2\CCOC2)c(C)c1C
• InChI: InChI=1S/C30H44N2O4/c1-20-13-27(26(22(3)21(20)2)14-23-9-12-34-16-23)24-7-10-31(11-8-24)25-15-30(35-17-25)18-32(19-30)28(33)36-29(4,5)6/h13-14,24-25H,7-12,15-19H2,1-6H3/b23-14+/t25-/m0/s1
• InChIKey: ZTLYAJYAGSNZMG-ZDGAQAAHSA-N
• XLogP: 5.37
• TPSA: 51.24 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.69
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl (7S)-7-[4-[3,4,5-trimethyl-2-[(E)-oxolan-3-ylidenemethyl]phenyl]piperidin-1-yl]-5-oxa-2-azaspiro[3.4]octane-2-carboxylate?

The IUPAC name of tert-butyl (7S)-7-[4-[3,4,5-trimethyl-2-[(E)-oxolan-3-ylidenemethyl]phenyl]piperidin-1-yl]-5-oxa-2-azaspiro[3.4]octane-2-carboxylate (CID 170384192) is tert-butyl (7S)-7-[4-[3,4,5-trimethyl-2-[(E)-oxolan-3-ylidenemethyl]phenyl]piperidin-1-yl]-5-oxa-2-azaspiro[3.4]octane-2-carboxylate.

What is the SMILES notation for tert-butyl (7S)-7-[4-[3,4,5-trimethyl-2-[(E)-oxolan-3-ylidenemethyl]phenyl]piperidin-1-yl]-5-oxa-2-azaspiro[3.4]octane-2-carboxylate?

The canonical SMILES for tert-butyl (7S)-7-[4-[3,4,5-trimethyl-2-[(E)-oxolan-3-ylidenemethyl]phenyl]piperidin-1-yl]-5-oxa-2-azaspiro[3.4]octane-2-carboxylate is Cc1cc(C2CCN([C@@H]3COC4(C3)CN(C(=O)OC(C)(C)C)C4)CC2)c(/C=C2\CCOC2)c(C)c1C.

What is the InChIKey of tert-butyl (7S)-7-[4-[3,4,5-trimethyl-2-[(E)-oxolan-3-ylidenemethyl]phenyl]piperidin-1-yl]-5-oxa-2-azaspiro[3.4]octane-2-carboxylate?

The InChIKey is ZTLYAJYAGSNZMG-ZDGAQAAHSA-N. The full InChI is InChI=1S/C30H44N2O4/c1-20-13-27(26(22(3)21(20)2)14-23-9-12-34-16-23)24-7-10-31(11-8-24)25-15-30(35-17-25)18-32(19-30)28(33)36-29(4,5)6/h13-14,24-25H,7-12,15-19H2,1-6H3/b23-14+/t25-/m0/s1.

What are the key properties of tert-butyl (7S)-7-[4-[3,4,5-trimethyl-2-[(E)-oxolan-3-ylidenemethyl]phenyl]piperidin-1-yl]-5-oxa-2-azaspiro[3.4]octane-2-carboxylate?

tert-butyl (7S)-7-[4-[3,4,5-trimethyl-2-[(E)-oxolan-3-ylidenemethyl]phenyl]piperidin-1-yl]-5-oxa-2-azaspiro[3.4]octane-2-carboxylate has a molecular weight of 496.69 g/mol, XLogP of 5.37, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (7S)-7-[4-[3,4,5-trimethyl-2-[(E)-oxolan-3-ylidenemethyl]phenyl]piperidin-1-yl]-5-oxa-2-azaspiro[3.4]octane-2-carboxylate is sourced from PubChem (CID 170384192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).