diethyl (5R,6R)-5-phenyl-6-prop-2-enyl-2,3-diazabicyclo[2.2.1]heptane-2,3-dicarboxylate

C20H26N2O4 — CID 134866146

IUPACdiethyl (5R,6R)-5-phenyl-6-prop-2-enyl-2,3-diazabicyclo[2.2.1]heptane-2,3-dicarboxylate
SMILESC=CC[C@H]1C2CC([C@H]1c1ccccc1)N(C(=O)OCC)N2C(=O)OCC
InChIInChI=1S/C20H26N2O4/c1-4-10-15-16-13-17(18(15)14-11-8-7-9-12-14)22(20(24)26-6-3)21(16)19(23)25-5-2/h4,7-9,11-12,15-18H,1,5-6,10,13H2,2-3H3/t15-,16?,17?,18-/m0/s1
InChIKeyGFXLPQOWBUACHN-BFWZDYSYSA-N
MW358.44 g/mol
LogP3.95
Rot. Bonds5

About diethyl (5R,6R)-5-phenyl-6-prop-2-enyl-2,3-diazabicyclo[2.2.1]heptane-2,3-dicarboxylate

diethyl (5R,6R)-5-phenyl-6-prop-2-enyl-2,3-diazabicyclo[2.2.1]heptane-2,3-dicarboxylate (PubChem CID 134866146) has the molecular formula C20H26N2O4 and a molecular weight of 358.44 g/mol. Its IUPAC name is diethyl (5R,6R)-5-phenyl-6-prop-2-enyl-2,3-diazabicyclo[2.2.1]heptane-2,3-dicarboxylate.

Molecular Properties

Compound Namediethyl (5R,6R)-5-phenyl-6-prop-2-enyl-2,3-diazabicyclo[2.2.1]heptane-2,3-dicarboxylate
PubChem CID134866146
Molecular FormulaC20H26N2O4
Molecular Weight358.44 g/mol
Exact Mass358.19
IUPAC Namediethyl (5R,6R)-5-phenyl-6-prop-2-enyl-2,3-diazabicyclo[2.2.1]heptane-2,3-dicarboxylate
SMILESC=CC[C@H]1C2CC([C@H]1c1ccccc1)N(C(=O)OCC)N2C(=O)OCC
InChIInChI=1S/C20H26N2O4/c1-4-10-15-16-13-17(18(15)14-11-8-7-9-12-14)22(20(24)26-6-3)21(16)19(23)25-5-2/h4,7-9,11-12,15-18H,1,5-6,10,13H2,2-3H3/t15-,16?,17?,18-/m0/s1
InChIKeyGFXLPQOWBUACHN-BFWZDYSYSA-N
XLogP3.95
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 102432947
diethyl (3R)-3,6-diphenyl-3,6-dihydropyridazine-1,2-dicarboxylate
CID 2755637
7-[(1S,4S,5S,6R)-2,3-bis(ethoxycarbonyl)-6-prop-2-enoxy-2,3-diazabicyclo[2.2.1]heptan-5-yl]heptanoic acid
CID 90674811
ethyl (1R,4R)-4-phenyl-1-prop-2-enyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 101479040
ethyl (1S,4S)-4-phenyl-1-prop-2-enyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 24763930
dibenzyl 5,6-dihydroxy-2,3-diazabicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 154704878
diethyl (1R,2S,3R,4S)-3,4-diphenylcyclobutane-1,2-dicarboxylate
CID 15261796
trans-diethyl (1S,3S)-4,6-dioxo-2-phenylcyclohexane-1,3-dicarboxylate
CID 723569
diethyl (3R)-3-prop-2-enyl-3,6-dihydropyridazine-1,2-dicarboxylate
CID 12000218
1-O-benzyl 3-O-ethyl 4-oxo-5-prop-2-enylpyrrolidine-1,3-dicarboxylate
CID 11024043
dipropan-2-yl (1S,2R,9Z,10S,11R)-9-(2-ethoxy-2-oxoethylidene)-12,13-diazatetracyclo[9.2.1.02,10.03,8]tetradeca-3,5,7-triene-12,13-dicarboxylate
CID 102432938
ethyl 2-methoxy-3-phenylcyclopropane-1-carboxylate
CID 13065907

Frequently Asked Questions

What is the IUPAC name of diethyl (5R,6R)-5-phenyl-6-prop-2-enyl-2,3-diazabicyclo[2.2.1]heptane-2,3-dicarboxylate?
The IUPAC name of diethyl (5R,6R)-5-phenyl-6-prop-2-enyl-2,3-diazabicyclo[2.2.1]heptane-2,3-dicarboxylate (CID 134866146) is diethyl (5R,6R)-5-phenyl-6-prop-2-enyl-2,3-diazabicyclo[2.2.1]heptane-2,3-dicarboxylate.
What is the SMILES notation for diethyl (5R,6R)-5-phenyl-6-prop-2-enyl-2,3-diazabicyclo[2.2.1]heptane-2,3-dicarboxylate?
The canonical SMILES for diethyl (5R,6R)-5-phenyl-6-prop-2-enyl-2,3-diazabicyclo[2.2.1]heptane-2,3-dicarboxylate is C=CC[C@H]1C2CC([C@H]1c1ccccc1)N(C(=O)OCC)N2C(=O)OCC.
What is the InChIKey of diethyl (5R,6R)-5-phenyl-6-prop-2-enyl-2,3-diazabicyclo[2.2.1]heptane-2,3-dicarboxylate?
The InChIKey is GFXLPQOWBUACHN-BFWZDYSYSA-N. The full InChI is InChI=1S/C20H26N2O4/c1-4-10-15-16-13-17(18(15)14-11-8-7-9-12-14)22(20(24)26-6-3)21(16)19(23)25-5-2/h4,7-9,11-12,15-18H,1,5-6,10,13H2,2-3H3/t15-,16?,17?,18-/m0/s1.
What are the key properties of diethyl (5R,6R)-5-phenyl-6-prop-2-enyl-2,3-diazabicyclo[2.2.1]heptane-2,3-dicarboxylate?
diethyl (5R,6R)-5-phenyl-6-prop-2-enyl-2,3-diazabicyclo[2.2.1]heptane-2,3-dicarboxylate has a molecular weight of 358.44 g/mol, XLogP of 3.95, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (5R,6R)-5-phenyl-6-prop-2-enyl-2,3-diazabicyclo[2.2.1]heptane-2,3-dicarboxylate is sourced from PubChem (CID 134866146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).