methyl 4,4-difluoro-1-[(3-methoxy-3-oxopropanoyl)amino]cyclohexane-1-carboxylate

C12H17F2NO5 — CID 171479073

IUPACmethyl 4,4-difluoro-1-[(3-methoxy-3-oxopropanoyl)amino]cyclohexane-1-carboxylate
SMILESCOC(=O)CC(=O)NC1(C(=O)OC)CCC(F)(F)CC1
InChIInChI=1S/C12H17F2NO5/c1-19-9(17)7-8(16)15-11(10(18)20-2)3-5-12(13,14)6-4-11/h3-7H2,1-2H3,(H,15,16)
InChIKeySOHSYNNCLOCXPZ-UHFFFAOYSA-N
MW293.27 g/mol
LogP0.79
Rot. Bonds4

About methyl 4,4-difluoro-1-[(3-methoxy-3-oxopropanoyl)amino]cyclohexane-1-carboxylate

methyl 4,4-difluoro-1-[(3-methoxy-3-oxopropanoyl)amino]cyclohexane-1-carboxylate (PubChem CID 171479073) has the molecular formula C12H17F2NO5 and a molecular weight of 293.27 g/mol. Its IUPAC name is methyl 4,4-difluoro-1-[(3-methoxy-3-oxopropanoyl)amino]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4,4-difluoro-1-[(3-methoxy-3-oxopropanoyl)amino]cyclohexane-1-carboxylate
PubChem CID171479073
Molecular FormulaC12H17F2NO5
Molecular Weight293.27 g/mol
Exact Mass293.11
IUPAC Namemethyl 4,4-difluoro-1-[(3-methoxy-3-oxopropanoyl)amino]cyclohexane-1-carboxylate
SMILESCOC(=O)CC(=O)NC1(C(=O)OC)CCC(F)(F)CC1
InChIInChI=1S/C12H17F2NO5/c1-19-9(17)7-8(16)15-11(10(18)20-2)3-5-12(13,14)6-4-11/h3-7H2,1-2H3,(H,15,16)
InChIKeySOHSYNNCLOCXPZ-UHFFFAOYSA-N
XLogP0.79
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.27
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4,4-difluoro-1-[(3-methoxy-3-oxopropanoyl)amino]cyclohexane-1-carboxylate?
The IUPAC name of methyl 4,4-difluoro-1-[(3-methoxy-3-oxopropanoyl)amino]cyclohexane-1-carboxylate (CID 171479073) is methyl 4,4-difluoro-1-[(3-methoxy-3-oxopropanoyl)amino]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4,4-difluoro-1-[(3-methoxy-3-oxopropanoyl)amino]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4,4-difluoro-1-[(3-methoxy-3-oxopropanoyl)amino]cyclohexane-1-carboxylate is COC(=O)CC(=O)NC1(C(=O)OC)CCC(F)(F)CC1.
What is the InChIKey of methyl 4,4-difluoro-1-[(3-methoxy-3-oxopropanoyl)amino]cyclohexane-1-carboxylate?
The InChIKey is SOHSYNNCLOCXPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F2NO5/c1-19-9(17)7-8(16)15-11(10(18)20-2)3-5-12(13,14)6-4-11/h3-7H2,1-2H3,(H,15,16).
What are the key properties of methyl 4,4-difluoro-1-[(3-methoxy-3-oxopropanoyl)amino]cyclohexane-1-carboxylate?
methyl 4,4-difluoro-1-[(3-methoxy-3-oxopropanoyl)amino]cyclohexane-1-carboxylate has a molecular weight of 293.27 g/mol, XLogP of 0.79, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,4-difluoro-1-[(3-methoxy-3-oxopropanoyl)amino]cyclohexane-1-carboxylate is sourced from PubChem (CID 171479073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).