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

C31H38ClFN2O3 — CID 58353368

IUPACmethyl 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
SMILESCCCC[C@H](c1ccc(C(=O)OC)cc1)N1C(=O)C(c2ccc(Cl)c(F)c2)=NC12CCC(C(C)(C)C)CC2
InChIInChI=1S/C31H38ClFN2O3/c1-6-7-8-26(20-9-11-21(12-10-20)29(37)38-5)35-28(36)27(22-13-14-24(32)25(33)19-22)34-31(35)17-15-23(16-18-31)30(2,3)4/h9-14,19,23,26H,6-8,15-18H2,1-5H3/t23?,26-,31?/m1/s1
InChIKeyZYDSOSGDJANRBF-HBAHMMHKSA-N
MW541.11 g/mol
LogP7.76
Rot. Bonds7

About 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

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 (PubChem CID 58353368) has the molecular formula C31H38ClFN2O3 and a molecular weight of 541.11 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID58353368
Molecular FormulaC31H38ClFN2O3
Molecular Weight541.11 g/mol
Exact Mass540.26
IUPAC Namemethyl 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
SMILESCCCC[C@H](c1ccc(C(=O)OC)cc1)N1C(=O)C(c2ccc(Cl)c(F)c2)=NC12CCC(C(C)(C)C)CC2
InChIInChI=1S/C31H38ClFN2O3/c1-6-7-8-26(20-9-11-21(12-10-20)29(37)38-5)35-28(36)27(22-13-14-24(32)25(33)19-22)34-31(35)17-15-23(16-18-31)30(2,3)4/h9-14,19,23,26H,6-8,15-18H2,1-5H3/t23?,26-,31?/m1/s1
InChIKeyZYDSOSGDJANRBF-HBAHMMHKSA-N
XLogP7.76
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.11
LogP ≤ 57.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCC[C@H](c1ccc(C(=O)OC)cc1)N1C(=O)C(c2ccc(Cl)c(F)c2)=NC12CCC(C(C)(C)C)CC2.
What is the InChIKey of 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?
The InChIKey is ZYDSOSGDJANRBF-HBAHMMHKSA-N. The full InChI is InChI=1S/C31H38ClFN2O3/c1-6-7-8-26(20-9-11-21(12-10-20)29(37)38-5)35-28(36)27(22-13-14-24(32)25(33)19-22)34-31(35)17-15-23(16-18-31)30(2,3)4/h9-14,19,23,26H,6-8,15-18H2,1-5H3/t23?,26-,31?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 541.11 g/mol, XLogP of 7.76, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 58353368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).