methyl (1R,2R,4S,6S,10S)-2-(fluoromethyl)-10-(methylcarbamoyloxy)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylate

C13H16FNO6 — CID 57160991

IUPACmethyl (1R,2R,4S,6S,10S)-2-(fluoromethyl)-10-(methylcarbamoyloxy)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylate
SMILESCNC(=O)O[C@@H]1OC=C(C(=O)OC)[C@H]2C[C@@H]3O[C@]3(CF)[C@H]12
InChIInChI=1S/C13H16FNO6/c1-15-12(17)20-11-9-6(3-8-13(9,5-14)21-8)7(4-19-11)10(16)18-2/h4,6,8-9,11H,3,5H2,1-2H3,(H,15,17)/t6-,8+,9+,11+,13+/m1/s1
InChIKeyZKUHSSZHLFZMFA-LMPJBYECSA-N
MW301.27 g/mol
LogP0.50
Rot. Bonds3

About methyl (1R,2R,4S,6S,10S)-2-(fluoromethyl)-10-(methylcarbamoyloxy)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylate

methyl (1R,2R,4S,6S,10S)-2-(fluoromethyl)-10-(methylcarbamoyloxy)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylate (PubChem CID 57160991) has the molecular formula C13H16FNO6 and a molecular weight of 301.27 g/mol. Its IUPAC name is methyl (1R,2R,4S,6S,10S)-2-(fluoromethyl)-10-(methylcarbamoyloxy)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2R,4S,6S,10S)-2-(fluoromethyl)-10-(methylcarbamoyloxy)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylate
PubChem CID57160991
Molecular FormulaC13H16FNO6
Molecular Weight301.27 g/mol
Exact Mass301.10
IUPAC Namemethyl (1R,2R,4S,6S,10S)-2-(fluoromethyl)-10-(methylcarbamoyloxy)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylate
SMILESCNC(=O)O[C@@H]1OC=C(C(=O)OC)[C@H]2C[C@@H]3O[C@]3(CF)[C@H]12
InChIInChI=1S/C13H16FNO6/c1-15-12(17)20-11-9-6(3-8-13(9,5-14)21-8)7(4-19-11)10(16)18-2/h4,6,8-9,11H,3,5H2,1-2H3,(H,15,17)/t6-,8+,9+,11+,13+/m1/s1
InChIKeyZKUHSSZHLFZMFA-LMPJBYECSA-N
XLogP0.50
TPSA86.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.27
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,2R,4S,6S,10S)-2-(fluoromethyl)-10-(methylcarbamoyloxy)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylate?
The IUPAC name of methyl (1R,2R,4S,6S,10S)-2-(fluoromethyl)-10-(methylcarbamoyloxy)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylate (CID 57160991) is methyl (1R,2R,4S,6S,10S)-2-(fluoromethyl)-10-(methylcarbamoyloxy)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylate.
What is the SMILES notation for methyl (1R,2R,4S,6S,10S)-2-(fluoromethyl)-10-(methylcarbamoyloxy)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylate?
The canonical SMILES for methyl (1R,2R,4S,6S,10S)-2-(fluoromethyl)-10-(methylcarbamoyloxy)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylate is CNC(=O)O[C@@H]1OC=C(C(=O)OC)[C@H]2C[C@@H]3O[C@]3(CF)[C@H]12.
What is the InChIKey of methyl (1R,2R,4S,6S,10S)-2-(fluoromethyl)-10-(methylcarbamoyloxy)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylate?
The InChIKey is ZKUHSSZHLFZMFA-LMPJBYECSA-N. The full InChI is InChI=1S/C13H16FNO6/c1-15-12(17)20-11-9-6(3-8-13(9,5-14)21-8)7(4-19-11)10(16)18-2/h4,6,8-9,11H,3,5H2,1-2H3,(H,15,17)/t6-,8+,9+,11+,13+/m1/s1.
What are the key properties of methyl (1R,2R,4S,6S,10S)-2-(fluoromethyl)-10-(methylcarbamoyloxy)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylate?
methyl (1R,2R,4S,6S,10S)-2-(fluoromethyl)-10-(methylcarbamoyloxy)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylate has a molecular weight of 301.27 g/mol, XLogP of 0.50, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2R,4S,6S,10S)-2-(fluoromethyl)-10-(methylcarbamoyloxy)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylate is sourced from PubChem (CID 57160991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).