3-O-tert-butyl 1-O-ethyl 6-(3,4-dichlorophenyl)-3-azabicyclo[4.1.0]hept-4-ene-1,3-dicarboxylate

C20H23Cl2NO4 — CID 68762514

IUPAC3-O-tert-butyl 1-O-ethyl 6-(3,4-dichlorophenyl)-3-azabicyclo[4.1.0]hept-4-ene-1,3-dicarboxylate
SMILESCCOC(=O)C12CN(C(=O)OC(C)(C)C)C=CC1(c1ccc(Cl)c(Cl)c1)C2
InChIInChI=1S/C20H23Cl2NO4/c1-5-26-16(24)20-11-19(20,13-6-7-14(21)15(22)10-13)8-9-23(12-20)17(25)27-18(2,3)4/h6-10H,5,11-12H2,1-4H3
InChIKeyXBQMFLAPPPKAKO-UHFFFAOYSA-N
MW412.31 g/mol
LogP4.95
Rot. Bonds3

About 3-O-tert-butyl 1-O-ethyl 6-(3,4-dichlorophenyl)-3-azabicyclo[4.1.0]hept-4-ene-1,3-dicarboxylate

3-O-tert-butyl 1-O-ethyl 6-(3,4-dichlorophenyl)-3-azabicyclo[4.1.0]hept-4-ene-1,3-dicarboxylate (PubChem CID 68762514) has the molecular formula C20H23Cl2NO4 and a molecular weight of 412.31 g/mol. Its IUPAC name is 3-O-tert-butyl 1-O-ethyl 6-(3,4-dichlorophenyl)-3-azabicyclo[4.1.0]hept-4-ene-1,3-dicarboxylate.

Molecular Properties

Compound Name3-O-tert-butyl 1-O-ethyl 6-(3,4-dichlorophenyl)-3-azabicyclo[4.1.0]hept-4-ene-1,3-dicarboxylate
PubChem CID68762514
Molecular FormulaC20H23Cl2NO4
Molecular Weight412.31 g/mol
Exact Mass411.10
IUPAC Name3-O-tert-butyl 1-O-ethyl 6-(3,4-dichlorophenyl)-3-azabicyclo[4.1.0]hept-4-ene-1,3-dicarboxylate
SMILESCCOC(=O)C12CN(C(=O)OC(C)(C)C)C=CC1(c1ccc(Cl)c(Cl)c1)C2
InChIInChI=1S/C20H23Cl2NO4/c1-5-26-16(24)20-11-19(20,13-6-7-14(21)15(22)10-13)8-9-23(12-20)17(25)27-18(2,3)4/h6-10H,5,11-12H2,1-4H3
InChIKeyXBQMFLAPPPKAKO-UHFFFAOYSA-N
XLogP4.95
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.31
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-O-tert-butyl 1-O-ethyl 6-(3,4-dichlorophenyl)-3-azabicyclo[4.1.0]hept-4-ene-1,3-dicarboxylate?
The IUPAC name of 3-O-tert-butyl 1-O-ethyl 6-(3,4-dichlorophenyl)-3-azabicyclo[4.1.0]hept-4-ene-1,3-dicarboxylate (CID 68762514) is 3-O-tert-butyl 1-O-ethyl 6-(3,4-dichlorophenyl)-3-azabicyclo[4.1.0]hept-4-ene-1,3-dicarboxylate.
What is the SMILES notation for 3-O-tert-butyl 1-O-ethyl 6-(3,4-dichlorophenyl)-3-azabicyclo[4.1.0]hept-4-ene-1,3-dicarboxylate?
The canonical SMILES for 3-O-tert-butyl 1-O-ethyl 6-(3,4-dichlorophenyl)-3-azabicyclo[4.1.0]hept-4-ene-1,3-dicarboxylate is CCOC(=O)C12CN(C(=O)OC(C)(C)C)C=CC1(c1ccc(Cl)c(Cl)c1)C2.
What is the InChIKey of 3-O-tert-butyl 1-O-ethyl 6-(3,4-dichlorophenyl)-3-azabicyclo[4.1.0]hept-4-ene-1,3-dicarboxylate?
The InChIKey is XBQMFLAPPPKAKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23Cl2NO4/c1-5-26-16(24)20-11-19(20,13-6-7-14(21)15(22)10-13)8-9-23(12-20)17(25)27-18(2,3)4/h6-10H,5,11-12H2,1-4H3.
What are the key properties of 3-O-tert-butyl 1-O-ethyl 6-(3,4-dichlorophenyl)-3-azabicyclo[4.1.0]hept-4-ene-1,3-dicarboxylate?
3-O-tert-butyl 1-O-ethyl 6-(3,4-dichlorophenyl)-3-azabicyclo[4.1.0]hept-4-ene-1,3-dicarboxylate has a molecular weight of 412.31 g/mol, XLogP of 4.95, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-tert-butyl 1-O-ethyl 6-(3,4-dichlorophenyl)-3-azabicyclo[4.1.0]hept-4-ene-1,3-dicarboxylate is sourced from PubChem (CID 68762514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).