methyl (2R,3R,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carboxylate

C17H20F2N2O2 — CID 72887112

IUPACmethyl (2R,3R,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carboxylate
SMILESCOC(=O)N1C[C@@H](c2cc(F)cc(F)c2)[C@@H]2[C@H]1C1CCN2CC1
InChIInChI=1S/C17H20F2N2O2/c1-23-17(22)21-9-14(11-6-12(18)8-13(19)7-11)16-15(21)10-2-4-20(16)5-3-10/h6-8,10,14-16H,2-5,9H2,1H3/t14-,15+,16+/m0/s1
InChIKeyQFUSXESKLMLKOP-ARFHVFGLSA-N
MW322.36 g/mol
LogP2.59
Rot. Bonds1

About methyl (2R,3R,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carboxylate

methyl (2R,3R,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carboxylate (PubChem CID 72887112) has the molecular formula C17H20F2N2O2 and a molecular weight of 322.36 g/mol. Its IUPAC name is methyl (2R,3R,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3R,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carboxylate
PubChem CID72887112
Molecular FormulaC17H20F2N2O2
Molecular Weight322.36 g/mol
Exact Mass322.15
IUPAC Namemethyl (2R,3R,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carboxylate
SMILESCOC(=O)N1C[C@@H](c2cc(F)cc(F)c2)[C@@H]2[C@H]1C1CCN2CC1
InChIInChI=1S/C17H20F2N2O2/c1-23-17(22)21-9-14(11-6-12(18)8-13(19)7-11)16-15(21)10-2-4-20(16)5-3-10/h6-8,10,14-16H,2-5,9H2,1H3/t14-,15+,16+/m0/s1
InChIKeyQFUSXESKLMLKOP-ARFHVFGLSA-N
XLogP2.59
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,3R,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carboxylate?
The IUPAC name of methyl (2R,3R,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carboxylate (CID 72887112) is methyl (2R,3R,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carboxylate.
What is the SMILES notation for methyl (2R,3R,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carboxylate?
The canonical SMILES for methyl (2R,3R,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carboxylate is COC(=O)N1C[C@@H](c2cc(F)cc(F)c2)[C@@H]2[C@H]1C1CCN2CC1.
What is the InChIKey of methyl (2R,3R,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carboxylate?
The InChIKey is QFUSXESKLMLKOP-ARFHVFGLSA-N. The full InChI is InChI=1S/C17H20F2N2O2/c1-23-17(22)21-9-14(11-6-12(18)8-13(19)7-11)16-15(21)10-2-4-20(16)5-3-10/h6-8,10,14-16H,2-5,9H2,1H3/t14-,15+,16+/m0/s1.
What are the key properties of methyl (2R,3R,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carboxylate?
methyl (2R,3R,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carboxylate has a molecular weight of 322.36 g/mol, XLogP of 2.59, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3R,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carboxylate is sourced from PubChem (CID 72887112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).