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

C35H46ClFN2O3 — CID 58353770

About propan-2-yl 4-[(1R)-1-[8-tert-butyl-2-(3-chloro-4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-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]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoate (PubChem CID 58353770) has the molecular formula C35H46ClFN2O3 and a molecular weight of 597.22 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]dec-1-en-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]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoate
• PubChem CID: 58353770
• Molecular Formula: C35H46ClFN2O3
• Molecular Weight: 597.22 g/mol
• Exact Mass: 596.32
• IUPAC Name: propan-2-yl 4-[(1R)-1-[8-tert-butyl-2-(3-chloro-4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-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/C35H46ClFN2O3/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/h9-14,21-22,26,29H,15-20H2,1-8H3/t26?,29-,35?/m1/s1
• InChIKey: OQDVFCMCGDUCOO-UYJUQVITSA-N
• XLogP: 9.18
• TPSA: 58.97 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.22
LogP ≤ 5	9.18
H-Bond Donors ≤ 5	0
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]dec-1-en-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]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoate (CID 58353770) is propan-2-yl 4-[(1R)-1-[8-tert-butyl-2-(3-chloro-4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-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]dec-1-en-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]dec-1-en-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]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoate?

The InChIKey is OQDVFCMCGDUCOO-UYJUQVITSA-N. The full InChI is InChI=1S/C35H46ClFN2O3/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/h9-14,21-22,26,29H,15-20H2,1-8H3/t26?,29-,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]dec-1-en-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]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoate has a molecular weight of 597.22 g/mol, XLogP of 9.18, 7 rotatable bonds, 0 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]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoate is sourced from PubChem (CID 58353770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).