methyl 2-fluoro-2-(methylsulfonyloxymethyl)-1-[(2,2,2-trifluoroacetyl)amino]cyclopropane-1-carboxylate

C9H11F4NO6S — CID 50903088

IUPACmethyl 2-fluoro-2-(methylsulfonyloxymethyl)-1-[(2,2,2-trifluoroacetyl)amino]cyclopropane-1-carboxylate
SMILESCOC(=O)C1(NC(=O)C(F)(F)F)CC1(F)COS(C)(=O)=O
InChIInChI=1S/C9H11F4NO6S/c1-19-6(16)8(14-5(15)9(11,12)13)3-7(8,10)4-20-21(2,17)18/h3-4H2,1-2H3,(H,14,15)
InChIKeyGFUPHMWZZAPZQP-UHFFFAOYSA-N
MW337.25 g/mol
LogP-0.34
Rot. Bonds5

About methyl 2-fluoro-2-(methylsulfonyloxymethyl)-1-[(2,2,2-trifluoroacetyl)amino]cyclopropane-1-carboxylate

methyl 2-fluoro-2-(methylsulfonyloxymethyl)-1-[(2,2,2-trifluoroacetyl)amino]cyclopropane-1-carboxylate (PubChem CID 50903088) has the molecular formula C9H11F4NO6S and a molecular weight of 337.25 g/mol. Its IUPAC name is methyl 2-fluoro-2-(methylsulfonyloxymethyl)-1-[(2,2,2-trifluoroacetyl)amino]cyclopropane-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-fluoro-2-(methylsulfonyloxymethyl)-1-[(2,2,2-trifluoroacetyl)amino]cyclopropane-1-carboxylate
PubChem CID50903088
Molecular FormulaC9H11F4NO6S
Molecular Weight337.25 g/mol
Exact Mass337.02
IUPAC Namemethyl 2-fluoro-2-(methylsulfonyloxymethyl)-1-[(2,2,2-trifluoroacetyl)amino]cyclopropane-1-carboxylate
SMILESCOC(=O)C1(NC(=O)C(F)(F)F)CC1(F)COS(C)(=O)=O
InChIInChI=1S/C9H11F4NO6S/c1-19-6(16)8(14-5(15)9(11,12)13)3-7(8,10)4-20-21(2,17)18/h3-4H2,1-2H3,(H,14,15)
InChIKeyGFUPHMWZZAPZQP-UHFFFAOYSA-N
XLogP-0.34
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.25
LogP ≤ 5-0.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

methyl 1-(methylsulfonyloxymethyl)cyclohexane-1-carboxylate
CID 58928118
methyl 4-(methylsulfonyloxymethyl)cubane-1-carboxylate
CID 71663463
[5-(2,2-dimethylpropanoylamino)-2,2-dimethyl-1,3-dioxan-5-yl]methyl methanesulfonate
CID 87213628
1-O-tert-butyl 4-O-methyl 4-[(2,2,2-trifluoroacetyl)amino]piperidine-1,4-dicarboxylate
CID 74890385
tert-butyl 4-fluoro-4-(methylsulfonyloxymethyl)piperidine-1-carboxylate
CID 22248402
[1-[(2,2,2-trifluoroacetyl)amino]cyclohexyl]methyl 4-methylbenzenesulfonate
CID 100946582
trans-methyl (1R,2S)-2-ethenyl-1-[(2,2,2-trifluoroacetyl)amino]cyclopropane-1-carboxylate
CID 58938983
[1-(1,1-difluoroethyl)cyclobutyl]methyl methanesulfonate
CID 146049274
(4,4-difluoro-1-methylcyclohexyl)methyl methanesulfonate
CID 171548869
methyl 1-(bromomethyl)-3,3-difluorocyclobutane-1-carboxylate
CID 146155096
[2,2-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-dioxan-5-yl]methyl methanesulfonate
CID 86661783
methyl 2-[3-[(2,2,2-trifluoroacetyl)amino]-1-bicyclo[1.1.1]pentanyl]propanoate
CID 162499133

Frequently Asked Questions

What is the IUPAC name of methyl 2-fluoro-2-(methylsulfonyloxymethyl)-1-[(2,2,2-trifluoroacetyl)amino]cyclopropane-1-carboxylate?
The IUPAC name of methyl 2-fluoro-2-(methylsulfonyloxymethyl)-1-[(2,2,2-trifluoroacetyl)amino]cyclopropane-1-carboxylate (CID 50903088) is methyl 2-fluoro-2-(methylsulfonyloxymethyl)-1-[(2,2,2-trifluoroacetyl)amino]cyclopropane-1-carboxylate.
What is the SMILES notation for methyl 2-fluoro-2-(methylsulfonyloxymethyl)-1-[(2,2,2-trifluoroacetyl)amino]cyclopropane-1-carboxylate?
The canonical SMILES for methyl 2-fluoro-2-(methylsulfonyloxymethyl)-1-[(2,2,2-trifluoroacetyl)amino]cyclopropane-1-carboxylate is COC(=O)C1(NC(=O)C(F)(F)F)CC1(F)COS(C)(=O)=O.
What is the InChIKey of methyl 2-fluoro-2-(methylsulfonyloxymethyl)-1-[(2,2,2-trifluoroacetyl)amino]cyclopropane-1-carboxylate?
The InChIKey is GFUPHMWZZAPZQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F4NO6S/c1-19-6(16)8(14-5(15)9(11,12)13)3-7(8,10)4-20-21(2,17)18/h3-4H2,1-2H3,(H,14,15).
What are the key properties of methyl 2-fluoro-2-(methylsulfonyloxymethyl)-1-[(2,2,2-trifluoroacetyl)amino]cyclopropane-1-carboxylate?
methyl 2-fluoro-2-(methylsulfonyloxymethyl)-1-[(2,2,2-trifluoroacetyl)amino]cyclopropane-1-carboxylate has a molecular weight of 337.25 g/mol, XLogP of -0.34, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-fluoro-2-(methylsulfonyloxymethyl)-1-[(2,2,2-trifluoroacetyl)amino]cyclopropane-1-carboxylate is sourced from PubChem (CID 50903088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).