3-O-tert-butyl 1-O-ethyl 6-(3,4-dichlorophenyl)-5,5-difluoro-3-azabicyclo[4.1.0]heptane-1,3-dicarboxylate

C20H23Cl2F2NO4 — CID 70833432

IUPAC3-O-tert-butyl 1-O-ethyl 6-(3,4-dichlorophenyl)-5,5-difluoro-3-azabicyclo[4.1.0]heptane-1,3-dicarboxylate
SMILESCCOC(=O)C12CN(C(=O)OC(C)(C)C)CC(F)(F)C1(c1ccc(Cl)c(Cl)c1)C2
InChIInChI=1S/C20H23Cl2F2NO4/c1-5-28-15(26)18-9-19(18,12-6-7-13(21)14(22)8-12)20(23,24)11-25(10-18)16(27)29-17(2,3)4/h6-8H,5,9-11H2,1-4H3
InChIKeyJFHOQTWCBPNDJQ-UHFFFAOYSA-N
MW450.31 g/mol
LogP5.07
Rot. Bonds3

About 3-O-tert-butyl 1-O-ethyl 6-(3,4-dichlorophenyl)-5,5-difluoro-3-azabicyclo[4.1.0]heptane-1,3-dicarboxylate

3-O-tert-butyl 1-O-ethyl 6-(3,4-dichlorophenyl)-5,5-difluoro-3-azabicyclo[4.1.0]heptane-1,3-dicarboxylate (PubChem CID 70833432) has the molecular formula C20H23Cl2F2NO4 and a molecular weight of 450.31 g/mol. Its IUPAC name is 3-O-tert-butyl 1-O-ethyl 6-(3,4-dichlorophenyl)-5,5-difluoro-3-azabicyclo[4.1.0]heptane-1,3-dicarboxylate.

Molecular Properties

Compound Name3-O-tert-butyl 1-O-ethyl 6-(3,4-dichlorophenyl)-5,5-difluoro-3-azabicyclo[4.1.0]heptane-1,3-dicarboxylate
PubChem CID70833432
Molecular FormulaC20H23Cl2F2NO4
Molecular Weight450.31 g/mol
Exact Mass449.10
IUPAC Name3-O-tert-butyl 1-O-ethyl 6-(3,4-dichlorophenyl)-5,5-difluoro-3-azabicyclo[4.1.0]heptane-1,3-dicarboxylate
SMILESCCOC(=O)C12CN(C(=O)OC(C)(C)C)CC(F)(F)C1(c1ccc(Cl)c(Cl)c1)C2
InChIInChI=1S/C20H23Cl2F2NO4/c1-5-28-15(26)18-9-19(18,12-6-7-13(21)14(22)8-12)20(23,24)11-25(10-18)16(27)29-17(2,3)4/h6-8H,5,9-11H2,1-4H3
InChIKeyJFHOQTWCBPNDJQ-UHFFFAOYSA-N
XLogP5.07
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.31
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-O-tert-butyl 1-O-ethyl 6-(3,4-dichlorophenyl)-5,5-difluoro-3-azabicyclo[4.1.0]heptane-1,3-dicarboxylate with MolForge

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Related Compounds

ethyl (1R,6S)-6-(3,4-dichlorophenyl)-3-azabicyclo[4.1.0]heptane-1-carboxylate
CID 46855640
3-O-tert-butyl 1-O-ethyl (1S,6R)-6-(3,4-dichlorophenyl)-3-azabicyclo[4.1.0]hept-4-ene-1,3-dicarboxylate
CID 49765512
3-O-tert-butyl 1-O-ethyl 6-(3,4-dichlorophenyl)-3-azabicyclo[4.1.0]hept-4-ene-1,3-dicarboxylate
CID 68762514
Ethyl 3-(3-chlorobenzyl)-1-(4,4,4-trifluorobutanoyl)-3-piperidinecarboxylate
CID 45201786
Ethyl 6-(3,4-dichlorophenyl)-5-fluoro-3-azabicyclo[4.1.0]heptane-1-carboxylate
CID 49803401
Ethyl 6-(3,4-dichlorophenyl)-5,5-difluoro-3-azabicyclo[4.1.0]heptane-1-carboxylate
CID 49803404
Tert-butyl 4-[1-(3,4-dichlorophenyl)-3-ethoxy-3-oxopropyl]-4-fluoropiperidine-1-carboxylate
CID 69537995
3-O-tert-butyl 1-O-ethyl 6-(3,4-dichlorophenyl)-5-fluoro-3-azabicyclo[4.1.0]hept-4-ene-1,3-dicarboxylate
CID 70833205
Tert-butyl 6-(3,4-dichlorophenyl)-5-fluoro-1-(hydroxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 70833207
3-O-tert-butyl 1-O-ethyl 6-(3,4-dichlorophenyl)-5,5-difluoro-4-hydroxy-3-azabicyclo[4.1.0]heptane-1,3-dicarboxylate
CID 70833208
3-O-tert-butyl 1-O-ethyl 6-(3,4-dichlorophenyl)-5-fluoro-3-azabicyclo[4.1.0]heptane-1,3-dicarboxylate
CID 70833270
3-O-tert-butyl 1-O-ethyl 6-(3,4-dichlorophenyl)-5-fluoro-4-hydroxy-3-azabicyclo[4.1.0]heptane-1,3-dicarboxylate
CID 70833433

Frequently Asked Questions

What is the IUPAC name of 3-O-tert-butyl 1-O-ethyl 6-(3,4-dichlorophenyl)-5,5-difluoro-3-azabicyclo[4.1.0]heptane-1,3-dicarboxylate?
The IUPAC name of 3-O-tert-butyl 1-O-ethyl 6-(3,4-dichlorophenyl)-5,5-difluoro-3-azabicyclo[4.1.0]heptane-1,3-dicarboxylate (CID 70833432) is 3-O-tert-butyl 1-O-ethyl 6-(3,4-dichlorophenyl)-5,5-difluoro-3-azabicyclo[4.1.0]heptane-1,3-dicarboxylate.
What is the SMILES notation for 3-O-tert-butyl 1-O-ethyl 6-(3,4-dichlorophenyl)-5,5-difluoro-3-azabicyclo[4.1.0]heptane-1,3-dicarboxylate?
The canonical SMILES for 3-O-tert-butyl 1-O-ethyl 6-(3,4-dichlorophenyl)-5,5-difluoro-3-azabicyclo[4.1.0]heptane-1,3-dicarboxylate is CCOC(=O)C12CN(C(=O)OC(C)(C)C)CC(F)(F)C1(c1ccc(Cl)c(Cl)c1)C2.
What is the InChIKey of 3-O-tert-butyl 1-O-ethyl 6-(3,4-dichlorophenyl)-5,5-difluoro-3-azabicyclo[4.1.0]heptane-1,3-dicarboxylate?
The InChIKey is JFHOQTWCBPNDJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23Cl2F2NO4/c1-5-28-15(26)18-9-19(18,12-6-7-13(21)14(22)8-12)20(23,24)11-25(10-18)16(27)29-17(2,3)4/h6-8H,5,9-11H2,1-4H3.
What are the key properties of 3-O-tert-butyl 1-O-ethyl 6-(3,4-dichlorophenyl)-5,5-difluoro-3-azabicyclo[4.1.0]heptane-1,3-dicarboxylate?
3-O-tert-butyl 1-O-ethyl 6-(3,4-dichlorophenyl)-5,5-difluoro-3-azabicyclo[4.1.0]heptane-1,3-dicarboxylate has a molecular weight of 450.31 g/mol, XLogP of 5.07, 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)-5,5-difluoro-3-azabicyclo[4.1.0]heptane-1,3-dicarboxylate is sourced from PubChem (CID 70833432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).