propan-2-yl 4-[(1R)-1-[8-tert-butyl-2-(3-chloro-4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]decan-4-yl]-4,4-dimethylpentyl]benzoate

C35H48ClFN2O3 — CID 58352758

About propan-2-yl 4-[(1R)-1-[8-tert-butyl-2-(3-chloro-4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]decan-4-yl]-4,4-dimethylpentyl]benzoate

propan-2-yl 4-[(1R)-1-[8-tert-butyl-2-(3-chloro-4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]decan-4-yl]-4,4-dimethylpentyl]benzoate (PubChem CID 58352758) has the molecular formula C35H48ClFN2O3 and a molecular weight of 599.23 g/mol. Its IUPAC name is propan-2-yl 4-[(1R)-1-[8-tert-butyl-2-(3-chloro-4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]decan-4-yl]-4,4-dimethylpentyl]benzoate.

Molecular Properties

• Compound Name: propan-2-yl 4-[(1R)-1-[8-tert-butyl-2-(3-chloro-4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]decan-4-yl]-4,4-dimethylpentyl]benzoate
• PubChem CID: 58352758
• Molecular Formula: C35H48ClFN2O3
• Molecular Weight: 599.23 g/mol
• Exact Mass: 598.33
• IUPAC Name: propan-2-yl 4-[(1R)-1-[8-tert-butyl-2-(3-chloro-4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]decan-4-yl]-4,4-dimethylpentyl]benzoate
• SMILES: CC(C)OC(=O)c1ccc([C@@H](CCC(C)(C)C)N2C(=O)C(c3ccc(F)c(Cl)c3)NC23CCC(C(C)(C)C)CC3)cc1
• InChI: InChI=1S/C35H48ClFN2O3/c1-22(2)42-32(41)24-11-9-23(10-12-24)29(17-18-33(3,4)5)39-31(40)30(25-13-14-28(37)27(36)21-25)38-35(39)19-15-26(16-20-35)34(6,7)8/h9-14,21-22,26,29-30,38H,15-20H2,1-8H3/t26?,29-,30?,35?/m1/s1
• InChIKey: COHKVCDBGONHGO-ZOAROYIESA-N
• XLogP: 9.02
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.23
LogP ≤ 5	9.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[(1R)-1-[8-tert-butyl-2-(3-chloro-4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]decan-4-yl]-4,4-dimethylpentyl]benzoate?

The IUPAC name of propan-2-yl 4-[(1R)-1-[8-tert-butyl-2-(3-chloro-4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]decan-4-yl]-4,4-dimethylpentyl]benzoate (CID 58352758) is propan-2-yl 4-[(1R)-1-[8-tert-butyl-2-(3-chloro-4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]decan-4-yl]-4,4-dimethylpentyl]benzoate.

What is the SMILES notation for propan-2-yl 4-[(1R)-1-[8-tert-butyl-2-(3-chloro-4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]decan-4-yl]-4,4-dimethylpentyl]benzoate?

The canonical SMILES for propan-2-yl 4-[(1R)-1-[8-tert-butyl-2-(3-chloro-4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]decan-4-yl]-4,4-dimethylpentyl]benzoate is CC(C)OC(=O)c1ccc([C@@H](CCC(C)(C)C)N2C(=O)C(c3ccc(F)c(Cl)c3)NC23CCC(C(C)(C)C)CC3)cc1.

What is the InChIKey of propan-2-yl 4-[(1R)-1-[8-tert-butyl-2-(3-chloro-4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]decan-4-yl]-4,4-dimethylpentyl]benzoate?

The InChIKey is COHKVCDBGONHGO-ZOAROYIESA-N. The full InChI is InChI=1S/C35H48ClFN2O3/c1-22(2)42-32(41)24-11-9-23(10-12-24)29(17-18-33(3,4)5)39-31(40)30(25-13-14-28(37)27(36)21-25)38-35(39)19-15-26(16-20-35)34(6,7)8/h9-14,21-22,26,29-30,38H,15-20H2,1-8H3/t26?,29-,30?,35?/m1/s1.

What are the key properties of propan-2-yl 4-[(1R)-1-[8-tert-butyl-2-(3-chloro-4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]decan-4-yl]-4,4-dimethylpentyl]benzoate?

propan-2-yl 4-[(1R)-1-[8-tert-butyl-2-(3-chloro-4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]decan-4-yl]-4,4-dimethylpentyl]benzoate has a molecular weight of 599.23 g/mol, XLogP of 9.02, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 4-[(1R)-1-[8-tert-butyl-2-(3-chloro-4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]decan-4-yl]-4,4-dimethylpentyl]benzoate is sourced from PubChem (CID 58352758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).