tert-butyl 2-oxo-7-[(4-phenylcyclohexyl)oxymethyl]-1,8-diazaspiro[5.5]undecane-8-carboxylate

C27H40N2O4 — CID 166107607

About tert-butyl 2-oxo-7-[(4-phenylcyclohexyl)oxymethyl]-1,8-diazaspiro[5.5]undecane-8-carboxylate

tert-butyl 2-oxo-7-[(4-phenylcyclohexyl)oxymethyl]-1,8-diazaspiro[5.5]undecane-8-carboxylate (PubChem CID 166107607) has the molecular formula C27H40N2O4 and a molecular weight of 456.63 g/mol. Its IUPAC name is tert-butyl 2-oxo-7-[(4-phenylcyclohexyl)oxymethyl]-1,8-diazaspiro[5.5]undecane-8-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-oxo-7-[(4-phenylcyclohexyl)oxymethyl]-1,8-diazaspiro[5.5]undecane-8-carboxylate
• PubChem CID: 166107607
• Molecular Formula: C27H40N2O4
• Molecular Weight: 456.63 g/mol
• Exact Mass: 456.30
• IUPAC Name: tert-butyl 2-oxo-7-[(4-phenylcyclohexyl)oxymethyl]-1,8-diazaspiro[5.5]undecane-8-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCCC2(CCCC(=O)N2)C1COC1CCC(c2ccccc2)CC1
• InChI: InChI=1S/C27H40N2O4/c1-26(2,3)33-25(31)29-18-8-17-27(16-7-11-24(30)28-27)23(29)19-32-22-14-12-21(13-15-22)20-9-5-4-6-10-20/h4-6,9-10,21-23H,7-8,11-19H2,1-3H3,(H,28,30)
• InChIKey: OHZNUZGQCSDCFX-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.63
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-oxo-7-[(4-phenylcyclohexyl)oxymethyl]-1,8-diazaspiro[5.5]undecane-8-carboxylate?

The IUPAC name of tert-butyl 2-oxo-7-[(4-phenylcyclohexyl)oxymethyl]-1,8-diazaspiro[5.5]undecane-8-carboxylate (CID 166107607) is tert-butyl 2-oxo-7-[(4-phenylcyclohexyl)oxymethyl]-1,8-diazaspiro[5.5]undecane-8-carboxylate.

What is the SMILES notation for tert-butyl 2-oxo-7-[(4-phenylcyclohexyl)oxymethyl]-1,8-diazaspiro[5.5]undecane-8-carboxylate?

The canonical SMILES for tert-butyl 2-oxo-7-[(4-phenylcyclohexyl)oxymethyl]-1,8-diazaspiro[5.5]undecane-8-carboxylate is CC(C)(C)OC(=O)N1CCCC2(CCCC(=O)N2)C1COC1CCC(c2ccccc2)CC1.

What is the InChIKey of tert-butyl 2-oxo-7-[(4-phenylcyclohexyl)oxymethyl]-1,8-diazaspiro[5.5]undecane-8-carboxylate?

The InChIKey is OHZNUZGQCSDCFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N2O4/c1-26(2,3)33-25(31)29-18-8-17-27(16-7-11-24(30)28-27)23(29)19-32-22-14-12-21(13-15-22)20-9-5-4-6-10-20/h4-6,9-10,21-23H,7-8,11-19H2,1-3H3,(H,28,30).

What are the key properties of tert-butyl 2-oxo-7-[(4-phenylcyclohexyl)oxymethyl]-1,8-diazaspiro[5.5]undecane-8-carboxylate?

tert-butyl 2-oxo-7-[(4-phenylcyclohexyl)oxymethyl]-1,8-diazaspiro[5.5]undecane-8-carboxylate has a molecular weight of 456.63 g/mol, XLogP of 5.17, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-oxo-7-[(4-phenylcyclohexyl)oxymethyl]-1,8-diazaspiro[5.5]undecane-8-carboxylate is sourced from PubChem (CID 166107607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).