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

C30H34ClFN2O3 — CID 58353840

IUPACmethyl 4-[(R)-[8-tert-butyl-2-(3-chloro-4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-cyclopropylmethyl]benzoate
SMILESCOC(=O)c1ccc([C@@H](C2CC2)N2C(=O)C(c3ccc(F)c(Cl)c3)=NC23CCC(C(C)(C)C)CC3)cc1
InChIInChI=1S/C30H34ClFN2O3/c1-29(2,3)22-13-15-30(16-14-22)33-25(21-11-12-24(32)23(31)17-21)27(35)34(30)26(18-5-6-18)19-7-9-20(10-8-19)28(36)37-4/h7-12,17-18,22,26H,5-6,13-16H2,1-4H3/t22?,26-,30?/m1/s1
InChIKeyQPQAQGJNLXLIMH-BTLUKQCFSA-N
MW525.06 g/mol
LogP6.98
Rot. Bonds5

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

methyl 4-[(R)-[8-tert-butyl-2-(3-chloro-4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-cyclopropylmethyl]benzoate (PubChem CID 58353840) has the molecular formula C30H34ClFN2O3 and a molecular weight of 525.06 g/mol. Its IUPAC name is methyl 4-[(R)-[8-tert-butyl-2-(3-chloro-4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-cyclopropylmethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(R)-[8-tert-butyl-2-(3-chloro-4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-cyclopropylmethyl]benzoate
PubChem CID58353840
Molecular FormulaC30H34ClFN2O3
Molecular Weight525.06 g/mol
Exact Mass524.22
IUPAC Namemethyl 4-[(R)-[8-tert-butyl-2-(3-chloro-4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-cyclopropylmethyl]benzoate
SMILESCOC(=O)c1ccc([C@@H](C2CC2)N2C(=O)C(c3ccc(F)c(Cl)c3)=NC23CCC(C(C)(C)C)CC3)cc1
InChIInChI=1S/C30H34ClFN2O3/c1-29(2,3)22-13-15-30(16-14-22)33-25(21-11-12-24(32)23(31)17-21)27(35)34(30)26(18-5-6-18)19-7-9-20(10-8-19)28(36)37-4/h7-12,17-18,22,26H,5-6,13-16H2,1-4H3/t22?,26-,30?/m1/s1
InChIKeyQPQAQGJNLXLIMH-BTLUKQCFSA-N
XLogP6.98
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.06
LogP ≤ 56.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 4-[(R)-[8-tert-butyl-2-(3-chloro-4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-cyclopropylmethyl]benzoate with MolForge

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Related Compounds

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
4-[(1R)-1-[8-tert-butyl-2-(4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]propyl]benzoic acid
CID 58352779
propan-2-yl 4-[(1R)-1-[2-(4-fluorophenyl)-3-oxo-8-phenyl-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoate
CID 58353038
Methyl 4-[[8-tert-butyl-2-(4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]methyl]benzoate
CID 58353179
4-[(1R)-1-[2-(4-fluorophenyl)-3-oxo-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]butyl]benzoic acid
CID 58353197
4-[(1R)-1-[8-tert-butyl-2-(3-chlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoyl fluoride
CID 58353283
4-[[8-Tert-butyl-2-(4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]methyl]benzoic acid
CID 58353285
methyl 4-[(1R)-1-[8-tert-butyl-2-(4-chloro-3-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]pentyl]benzoate
CID 58353368
4-[(R)-[8-tert-butyl-2-(3-chloro-4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-cyclopropylmethyl]benzoic acid
CID 58353411
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
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]benzoic acid
CID 58353518
4-[(1R)-1-[8-tert-butyl-2-(3-chloro-5-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]propyl]benzoic acid
CID 58353618

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(R)-[8-tert-butyl-2-(3-chloro-4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-cyclopropylmethyl]benzoate?
The IUPAC name of methyl 4-[(R)-[8-tert-butyl-2-(3-chloro-4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-cyclopropylmethyl]benzoate (CID 58353840) is methyl 4-[(R)-[8-tert-butyl-2-(3-chloro-4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-cyclopropylmethyl]benzoate.
What is the SMILES notation for methyl 4-[(R)-[8-tert-butyl-2-(3-chloro-4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-cyclopropylmethyl]benzoate?
The canonical SMILES for methyl 4-[(R)-[8-tert-butyl-2-(3-chloro-4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-cyclopropylmethyl]benzoate is COC(=O)c1ccc([C@@H](C2CC2)N2C(=O)C(c3ccc(F)c(Cl)c3)=NC23CCC(C(C)(C)C)CC3)cc1.
What is the InChIKey of methyl 4-[(R)-[8-tert-butyl-2-(3-chloro-4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-cyclopropylmethyl]benzoate?
The InChIKey is QPQAQGJNLXLIMH-BTLUKQCFSA-N. The full InChI is InChI=1S/C30H34ClFN2O3/c1-29(2,3)22-13-15-30(16-14-22)33-25(21-11-12-24(32)23(31)17-21)27(35)34(30)26(18-5-6-18)19-7-9-20(10-8-19)28(36)37-4/h7-12,17-18,22,26H,5-6,13-16H2,1-4H3/t22?,26-,30?/m1/s1.
What are the key properties of methyl 4-[(R)-[8-tert-butyl-2-(3-chloro-4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-cyclopropylmethyl]benzoate?
methyl 4-[(R)-[8-tert-butyl-2-(3-chloro-4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-cyclopropylmethyl]benzoate has a molecular weight of 525.06 g/mol, XLogP of 6.98, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(R)-[8-tert-butyl-2-(3-chloro-4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-cyclopropylmethyl]benzoate is sourced from PubChem (CID 58353840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).