methyl 5,5-difluoro-2-(3-oxo-2-phenylmethoxycarbonylbutanoyl)cyclohexane-1-carboxylate

C20H22F2O6 — CID 118309004

IUPACmethyl 5,5-difluoro-2-(3-oxo-2-phenylmethoxycarbonylbutanoyl)cyclohexane-1-carboxylate
SMILESCOC(=O)C1CC(F)(F)CCC1C(=O)C(C(C)=O)C(=O)OCc1ccccc1
InChIInChI=1S/C20H22F2O6/c1-12(23)16(19(26)28-11-13-6-4-3-5-7-13)17(24)14-8-9-20(21,22)10-15(14)18(25)27-2/h3-7,14-16H,8-11H2,1-2H3
InChIKeyKEEWXZIFMGMSNE-UHFFFAOYSA-N
MW396.39 g/mol
LogP2.73
Rot. Bonds7

About methyl 5,5-difluoro-2-(3-oxo-2-phenylmethoxycarbonylbutanoyl)cyclohexane-1-carboxylate

methyl 5,5-difluoro-2-(3-oxo-2-phenylmethoxycarbonylbutanoyl)cyclohexane-1-carboxylate (PubChem CID 118309004) has the molecular formula C20H22F2O6 and a molecular weight of 396.39 g/mol. Its IUPAC name is methyl 5,5-difluoro-2-(3-oxo-2-phenylmethoxycarbonylbutanoyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 5,5-difluoro-2-(3-oxo-2-phenylmethoxycarbonylbutanoyl)cyclohexane-1-carboxylate
PubChem CID118309004
Molecular FormulaC20H22F2O6
Molecular Weight396.39 g/mol
Exact Mass396.14
IUPAC Namemethyl 5,5-difluoro-2-(3-oxo-2-phenylmethoxycarbonylbutanoyl)cyclohexane-1-carboxylate
SMILESCOC(=O)C1CC(F)(F)CCC1C(=O)C(C(C)=O)C(=O)OCc1ccccc1
InChIInChI=1S/C20H22F2O6/c1-12(23)16(19(26)28-11-13-6-4-3-5-7-13)17(24)14-8-9-20(21,22)10-15(14)18(25)27-2/h3-7,14-16H,8-11H2,1-2H3
InChIKeyKEEWXZIFMGMSNE-UHFFFAOYSA-N
XLogP2.73
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.39
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze methyl 5,5-difluoro-2-(3-oxo-2-phenylmethoxycarbonylbutanoyl)cyclohexane-1-carboxylate with MolForge

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Related Compounds

benzyl 2-acetyl-3-oxobutanoate
CID 15496135
cis-methyl (1R,2S)-5,5-difluoro-2-phenylcyclohexane-1-carboxylate
CID 156900270
cis-ethyl (1S,2R)-5,5-difluoro-2-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate
CID 58259539
8-O-benzyl 7-O-methyl 1-oxaspiro[4.4]nonane-7,8-dicarboxylate
CID 21307041
benzyl N-[(1S,2S)-5,5-difluoro-2-hydroxycyclohexyl]carbamate
CID 169260932
methyl (2S)-2-(4,4-difluorocyclohexyl)-2-(phenylmethoxycarbonylamino)acetate
CID 59450007
1-O-benzyl 2-O-methyl 4,4-difluoropyrrolidine-1,2-dicarboxylate
CID 21054036
1-O-benzyl 2-O-methyl (2R)-4,4-difluoropyrrolidine-1,2-dicarboxylate
CID 95180475
ethyl 2-(benzylamino)-5,5-difluorocyclohexane-1-carboxylate
CID 70818349
cis-ethyl (1S,2R)-2-(benzylamino)-5,5-difluorocyclohexane-1-carboxylate
CID 70818344
benzyl (2S)-2-cyclopropylpropanoate
CID 59779045
benzyl (2R)-2-methyl-3-oxobutanoate
CID 101065434

Frequently Asked Questions

What is the IUPAC name of methyl 5,5-difluoro-2-(3-oxo-2-phenylmethoxycarbonylbutanoyl)cyclohexane-1-carboxylate?
The IUPAC name of methyl 5,5-difluoro-2-(3-oxo-2-phenylmethoxycarbonylbutanoyl)cyclohexane-1-carboxylate (CID 118309004) is methyl 5,5-difluoro-2-(3-oxo-2-phenylmethoxycarbonylbutanoyl)cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 5,5-difluoro-2-(3-oxo-2-phenylmethoxycarbonylbutanoyl)cyclohexane-1-carboxylate?
The canonical SMILES for methyl 5,5-difluoro-2-(3-oxo-2-phenylmethoxycarbonylbutanoyl)cyclohexane-1-carboxylate is COC(=O)C1CC(F)(F)CCC1C(=O)C(C(C)=O)C(=O)OCc1ccccc1.
What is the InChIKey of methyl 5,5-difluoro-2-(3-oxo-2-phenylmethoxycarbonylbutanoyl)cyclohexane-1-carboxylate?
The InChIKey is KEEWXZIFMGMSNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F2O6/c1-12(23)16(19(26)28-11-13-6-4-3-5-7-13)17(24)14-8-9-20(21,22)10-15(14)18(25)27-2/h3-7,14-16H,8-11H2,1-2H3.
What are the key properties of methyl 5,5-difluoro-2-(3-oxo-2-phenylmethoxycarbonylbutanoyl)cyclohexane-1-carboxylate?
methyl 5,5-difluoro-2-(3-oxo-2-phenylmethoxycarbonylbutanoyl)cyclohexane-1-carboxylate has a molecular weight of 396.39 g/mol, XLogP of 2.73, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5,5-difluoro-2-(3-oxo-2-phenylmethoxycarbonylbutanoyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 118309004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).