4-[(1R)-1-[8-tert-butyl-2-(4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-2-methylpropyl]benzoic acid

C29H35FN2O3 — CID 58353428

IUPAC4-[(1R)-1-[8-tert-butyl-2-(4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-2-methylpropyl]benzoic acid
SMILESCC(C)[C@H](c1ccc(C(=O)O)cc1)N1C(=O)C(c2ccc(F)cc2)=NC12CCC(C(C)(C)C)CC2
InChIInChI=1S/C29H35FN2O3/c1-18(2)25(20-6-8-21(9-7-20)27(34)35)32-26(33)24(19-10-12-23(30)13-11-19)31-29(32)16-14-22(15-17-29)28(3,4)5/h6-13,18,22,25H,14-17H2,1-5H3,(H,34,35)/t22?,25-,29?/m1/s1
InChIKeyCCVHKLYBZMXHOX-OHIJIFGTSA-N
MW478.61 g/mol
LogP6.49
Rot. Bonds5

About 4-[(1R)-1-[8-tert-butyl-2-(4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-2-methylpropyl]benzoic acid

4-[(1R)-1-[8-tert-butyl-2-(4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-2-methylpropyl]benzoic acid (PubChem CID 58353428) has the molecular formula C29H35FN2O3 and a molecular weight of 478.61 g/mol. Its IUPAC name is 4-[(1R)-1-[8-tert-butyl-2-(4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-2-methylpropyl]benzoic acid.

Molecular Properties

Compound Name4-[(1R)-1-[8-tert-butyl-2-(4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-2-methylpropyl]benzoic acid
PubChem CID58353428
Molecular FormulaC29H35FN2O3
Molecular Weight478.61 g/mol
Exact Mass478.26
IUPAC Name4-[(1R)-1-[8-tert-butyl-2-(4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-2-methylpropyl]benzoic acid
SMILESCC(C)[C@H](c1ccc(C(=O)O)cc1)N1C(=O)C(c2ccc(F)cc2)=NC12CCC(C(C)(C)C)CC2
InChIInChI=1S/C29H35FN2O3/c1-18(2)25(20-6-8-21(9-7-20)27(34)35)32-26(33)24(19-10-12-23(30)13-11-19)31-29(32)16-14-22(15-17-29)28(3,4)5/h6-13,18,22,25H,14-17H2,1-5H3,(H,34,35)/t22?,25-,29?/m1/s1
InChIKeyCCVHKLYBZMXHOX-OHIJIFGTSA-N
XLogP6.49
TPSA69.97 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.61
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[4-[(1R)-1-[8-tert-butyl-2-(3-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoyl]amino]propanoic acid
CID 58352858
3-[[4-[(1R)-1-[8-tert-butyl-2-(4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoyl]amino]propanoic acid
CID 58352863
CID 58353695
CID 58353695
3-[[4-[(1R)-1-[8-tert-butyl-2-(2-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoyl]amino]propanoic acid
CID 58353778
3-[[4-[[8-Tert-butyl-2-(2-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]methyl]benzoyl]amino]propanoic acid
CID 58353901
3-[[4-[[8-Tert-butyl-2-(4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]methyl]benzoyl]amino]propanoic acid
CID 58353408
4-[2-Acetyl-5-(4-phenylphenyl)-3,4-dihydropyrazol-3-yl]benzoic acid
CID 168270637
2-[4-[[5-Butyl-3-(2-cyclohexylacetyl)-4-(difluoromethyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid
CID 19739989
2-[4-[[5-Butyl-3-(2-cyclohexylacetyl)-4-(fluoromethyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid
CID 19739991
2-[4-[[5-Butyl-3-(cyclohexylmethyl)-2-oxo-4-(trifluoromethyl)imidazol-1-yl]methyl]phenyl]benzoic acid
CID 19740019
2-[4-[[3-(2-Cyclohexylethyl)-4-(fluoromethyl)-5-(3-methylbutyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid
CID 19740028
2-[4-[[3-(Cyclohexylmethyl)-4-fluoro-5-(3-methylbutyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid
CID 19740044

Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-1-[8-tert-butyl-2-(4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-2-methylpropyl]benzoic acid?
The IUPAC name of 4-[(1R)-1-[8-tert-butyl-2-(4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-2-methylpropyl]benzoic acid (CID 58353428) is 4-[(1R)-1-[8-tert-butyl-2-(4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-2-methylpropyl]benzoic acid.
What is the SMILES notation for 4-[(1R)-1-[8-tert-butyl-2-(4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-2-methylpropyl]benzoic acid?
The canonical SMILES for 4-[(1R)-1-[8-tert-butyl-2-(4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-2-methylpropyl]benzoic acid is CC(C)[C@H](c1ccc(C(=O)O)cc1)N1C(=O)C(c2ccc(F)cc2)=NC12CCC(C(C)(C)C)CC2.
What is the InChIKey of 4-[(1R)-1-[8-tert-butyl-2-(4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-2-methylpropyl]benzoic acid?
The InChIKey is CCVHKLYBZMXHOX-OHIJIFGTSA-N. The full InChI is InChI=1S/C29H35FN2O3/c1-18(2)25(20-6-8-21(9-7-20)27(34)35)32-26(33)24(19-10-12-23(30)13-11-19)31-29(32)16-14-22(15-17-29)28(3,4)5/h6-13,18,22,25H,14-17H2,1-5H3,(H,34,35)/t22?,25-,29?/m1/s1.
What are the key properties of 4-[(1R)-1-[8-tert-butyl-2-(4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-2-methylpropyl]benzoic acid?
4-[(1R)-1-[8-tert-butyl-2-(4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-2-methylpropyl]benzoic acid has a molecular weight of 478.61 g/mol, XLogP of 6.49, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R)-1-[8-tert-butyl-2-(4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-2-methylpropyl]benzoic acid is sourced from PubChem (CID 58353428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).