methyl 4-[(1R)-1-[2-(3,5-difluorophenyl)-8-(2-methylbutan-2-yl)-3-oxo-1,4-diazaspiro[4.5]decan-4-yl]ethyl]benzoate

C29H36F2N2O3 — CID 58353658

IUPACmethyl 4-[(1R)-1-[2-(3,5-difluorophenyl)-8-(2-methylbutan-2-yl)-3-oxo-1,4-diazaspiro[4.5]decan-4-yl]ethyl]benzoate
SMILESCCC(C)(C)C1CCC2(CC1)NC(c1cc(F)cc(F)c1)C(=O)N2[C@H](C)c1ccc(C(=O)OC)cc1
InChIInChI=1S/C29H36F2N2O3/c1-6-28(3,4)22-11-13-29(14-12-22)32-25(21-15-23(30)17-24(31)16-21)26(34)33(29)18(2)19-7-9-20(10-8-19)27(35)36-5/h7-10,15-18,22,25,32H,6,11-14H2,1-5H3/t18-,22?,25?,29?/m1/s1
InChIKeyWUFCXNPBXOUOPL-PTSAETRTSA-N
MW498.61 g/mol
LogP6.31
Rot. Bonds6

About methyl 4-[(1R)-1-[2-(3,5-difluorophenyl)-8-(2-methylbutan-2-yl)-3-oxo-1,4-diazaspiro[4.5]decan-4-yl]ethyl]benzoate

methyl 4-[(1R)-1-[2-(3,5-difluorophenyl)-8-(2-methylbutan-2-yl)-3-oxo-1,4-diazaspiro[4.5]decan-4-yl]ethyl]benzoate (PubChem CID 58353658) has the molecular formula C29H36F2N2O3 and a molecular weight of 498.61 g/mol. Its IUPAC name is methyl 4-[(1R)-1-[2-(3,5-difluorophenyl)-8-(2-methylbutan-2-yl)-3-oxo-1,4-diazaspiro[4.5]decan-4-yl]ethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(1R)-1-[2-(3,5-difluorophenyl)-8-(2-methylbutan-2-yl)-3-oxo-1,4-diazaspiro[4.5]decan-4-yl]ethyl]benzoate
PubChem CID58353658
Molecular FormulaC29H36F2N2O3
Molecular Weight498.61 g/mol
Exact Mass498.27
IUPAC Namemethyl 4-[(1R)-1-[2-(3,5-difluorophenyl)-8-(2-methylbutan-2-yl)-3-oxo-1,4-diazaspiro[4.5]decan-4-yl]ethyl]benzoate
SMILESCCC(C)(C)C1CCC2(CC1)NC(c1cc(F)cc(F)c1)C(=O)N2[C@H](C)c1ccc(C(=O)OC)cc1
InChIInChI=1S/C29H36F2N2O3/c1-6-28(3,4)22-11-13-29(14-12-22)32-25(21-15-23(30)17-24(31)16-21)26(34)33(29)18(2)19-7-9-20(10-8-19)27(35)36-5/h7-10,15-18,22,25,32H,6,11-14H2,1-5H3/t18-,22?,25?,29?/m1/s1
InChIKeyWUFCXNPBXOUOPL-PTSAETRTSA-N
XLogP6.31
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.61
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 4-[(1R)-1-[2-(3,5-difluorophenyl)-8-(2-methylbutan-2-yl)-3-oxo-1,4-diazaspiro[4.5]decan-4-yl]ethyl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1R)-1-[2-(3,5-difluorophenyl)-8-(2-methylbutan-2-yl)-3-oxo-1,4-diazaspiro[4.5]decan-4-yl]ethyl]benzoate?
The IUPAC name of methyl 4-[(1R)-1-[2-(3,5-difluorophenyl)-8-(2-methylbutan-2-yl)-3-oxo-1,4-diazaspiro[4.5]decan-4-yl]ethyl]benzoate (CID 58353658) is methyl 4-[(1R)-1-[2-(3,5-difluorophenyl)-8-(2-methylbutan-2-yl)-3-oxo-1,4-diazaspiro[4.5]decan-4-yl]ethyl]benzoate.
What is the SMILES notation for methyl 4-[(1R)-1-[2-(3,5-difluorophenyl)-8-(2-methylbutan-2-yl)-3-oxo-1,4-diazaspiro[4.5]decan-4-yl]ethyl]benzoate?
The canonical SMILES for methyl 4-[(1R)-1-[2-(3,5-difluorophenyl)-8-(2-methylbutan-2-yl)-3-oxo-1,4-diazaspiro[4.5]decan-4-yl]ethyl]benzoate is CCC(C)(C)C1CCC2(CC1)NC(c1cc(F)cc(F)c1)C(=O)N2[C@H](C)c1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-[(1R)-1-[2-(3,5-difluorophenyl)-8-(2-methylbutan-2-yl)-3-oxo-1,4-diazaspiro[4.5]decan-4-yl]ethyl]benzoate?
The InChIKey is WUFCXNPBXOUOPL-PTSAETRTSA-N. The full InChI is InChI=1S/C29H36F2N2O3/c1-6-28(3,4)22-11-13-29(14-12-22)32-25(21-15-23(30)17-24(31)16-21)26(34)33(29)18(2)19-7-9-20(10-8-19)27(35)36-5/h7-10,15-18,22,25,32H,6,11-14H2,1-5H3/t18-,22?,25?,29?/m1/s1.
What are the key properties of methyl 4-[(1R)-1-[2-(3,5-difluorophenyl)-8-(2-methylbutan-2-yl)-3-oxo-1,4-diazaspiro[4.5]decan-4-yl]ethyl]benzoate?
methyl 4-[(1R)-1-[2-(3,5-difluorophenyl)-8-(2-methylbutan-2-yl)-3-oxo-1,4-diazaspiro[4.5]decan-4-yl]ethyl]benzoate has a molecular weight of 498.61 g/mol, XLogP of 6.31, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1R)-1-[2-(3,5-difluorophenyl)-8-(2-methylbutan-2-yl)-3-oxo-1,4-diazaspiro[4.5]decan-4-yl]ethyl]benzoate is sourced from PubChem (CID 58353658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).