7-O-benzyl 2-O-methyl 6-(difluoromethyl)-7-azabicyclo[2.2.1]heptane-2,7-dicarboxylate

C17H19F2NO4 — CID 135243797

IUPAC7-O-benzyl 2-O-methyl 6-(difluoromethyl)-7-azabicyclo[2.2.1]heptane-2,7-dicarboxylate
SMILESCOC(=O)C1CC2CC(C(F)F)C1N2C(=O)OCc1ccccc1
InChIInChI=1S/C17H19F2NO4/c1-23-16(21)13-8-11-7-12(15(18)19)14(13)20(11)17(22)24-9-10-5-3-2-4-6-10/h2-6,11-15H,7-9H2,1H3
InChIKeyBTYQWTSQWFARRX-UHFFFAOYSA-N
MW339.34 g/mol
LogP2.84
Rot. Bonds4

About 7-O-benzyl 2-O-methyl 6-(difluoromethyl)-7-azabicyclo[2.2.1]heptane-2,7-dicarboxylate

7-O-benzyl 2-O-methyl 6-(difluoromethyl)-7-azabicyclo[2.2.1]heptane-2,7-dicarboxylate (PubChem CID 135243797) has the molecular formula C17H19F2NO4 and a molecular weight of 339.34 g/mol. Its IUPAC name is 7-O-benzyl 2-O-methyl 6-(difluoromethyl)-7-azabicyclo[2.2.1]heptane-2,7-dicarboxylate.

Molecular Properties

Compound Name7-O-benzyl 2-O-methyl 6-(difluoromethyl)-7-azabicyclo[2.2.1]heptane-2,7-dicarboxylate
PubChem CID135243797
Molecular FormulaC17H19F2NO4
Molecular Weight339.34 g/mol
Exact Mass339.13
IUPAC Name7-O-benzyl 2-O-methyl 6-(difluoromethyl)-7-azabicyclo[2.2.1]heptane-2,7-dicarboxylate
SMILESCOC(=O)C1CC2CC(C(F)F)C1N2C(=O)OCc1ccccc1
InChIInChI=1S/C17H19F2NO4/c1-23-16(21)13-8-11-7-12(15(18)19)14(13)20(11)17(22)24-9-10-5-3-2-4-6-10/h2-6,11-15H,7-9H2,1H3
InChIKeyBTYQWTSQWFARRX-UHFFFAOYSA-N
XLogP2.84
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.34
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-O-benzyl 2-O-methyl 6-(difluoromethyl)-7-azabicyclo[2.2.1]heptane-2,7-dicarboxylate?
The IUPAC name of 7-O-benzyl 2-O-methyl 6-(difluoromethyl)-7-azabicyclo[2.2.1]heptane-2,7-dicarboxylate (CID 135243797) is 7-O-benzyl 2-O-methyl 6-(difluoromethyl)-7-azabicyclo[2.2.1]heptane-2,7-dicarboxylate.
What is the SMILES notation for 7-O-benzyl 2-O-methyl 6-(difluoromethyl)-7-azabicyclo[2.2.1]heptane-2,7-dicarboxylate?
The canonical SMILES for 7-O-benzyl 2-O-methyl 6-(difluoromethyl)-7-azabicyclo[2.2.1]heptane-2,7-dicarboxylate is COC(=O)C1CC2CC(C(F)F)C1N2C(=O)OCc1ccccc1.
What is the InChIKey of 7-O-benzyl 2-O-methyl 6-(difluoromethyl)-7-azabicyclo[2.2.1]heptane-2,7-dicarboxylate?
The InChIKey is BTYQWTSQWFARRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F2NO4/c1-23-16(21)13-8-11-7-12(15(18)19)14(13)20(11)17(22)24-9-10-5-3-2-4-6-10/h2-6,11-15H,7-9H2,1H3.
What are the key properties of 7-O-benzyl 2-O-methyl 6-(difluoromethyl)-7-azabicyclo[2.2.1]heptane-2,7-dicarboxylate?
7-O-benzyl 2-O-methyl 6-(difluoromethyl)-7-azabicyclo[2.2.1]heptane-2,7-dicarboxylate has a molecular weight of 339.34 g/mol, XLogP of 2.84, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-O-benzyl 2-O-methyl 6-(difluoromethyl)-7-azabicyclo[2.2.1]heptane-2,7-dicarboxylate is sourced from PubChem (CID 135243797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).