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

C20H24Cl2FNO5 — CID 70833433

IUPAC3-O-tert-butyl 1-O-ethyl 6-(3,4-dichlorophenyl)-5-fluoro-4-hydroxy-3-azabicyclo[4.1.0]heptane-1,3-dicarboxylate
SMILESCCOC(=O)C12CN(C(=O)OC(C)(C)C)C(O)C(F)C1(c1ccc(Cl)c(Cl)c1)C2
InChIInChI=1S/C20H24Cl2FNO5/c1-5-28-16(26)19-9-20(19,11-6-7-12(21)13(22)8-11)14(23)15(25)24(10-19)17(27)29-18(2,3)4/h6-8,14-15,25H,5,9-10H2,1-4H3
InChIKeyAVIHSYSNZWZLGV-UHFFFAOYSA-N
MW448.32 g/mol
LogP4.09
Rot. Bonds3

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

3-O-tert-butyl 1-O-ethyl 6-(3,4-dichlorophenyl)-5-fluoro-4-hydroxy-3-azabicyclo[4.1.0]heptane-1,3-dicarboxylate (PubChem CID 70833433) has the molecular formula C20H24Cl2FNO5 and a molecular weight of 448.32 g/mol. Its IUPAC name is 3-O-tert-butyl 1-O-ethyl 6-(3,4-dichlorophenyl)-5-fluoro-4-hydroxy-3-azabicyclo[4.1.0]heptane-1,3-dicarboxylate.

Molecular Properties

Compound Name3-O-tert-butyl 1-O-ethyl 6-(3,4-dichlorophenyl)-5-fluoro-4-hydroxy-3-azabicyclo[4.1.0]heptane-1,3-dicarboxylate
PubChem CID70833433
Molecular FormulaC20H24Cl2FNO5
Molecular Weight448.32 g/mol
Exact Mass447.10
IUPAC Name3-O-tert-butyl 1-O-ethyl 6-(3,4-dichlorophenyl)-5-fluoro-4-hydroxy-3-azabicyclo[4.1.0]heptane-1,3-dicarboxylate
SMILESCCOC(=O)C12CN(C(=O)OC(C)(C)C)C(O)C(F)C1(c1ccc(Cl)c(Cl)c1)C2
InChIInChI=1S/C20H24Cl2FNO5/c1-5-28-16(26)19-9-20(19,11-6-7-12(21)13(22)8-11)14(23)15(25)24(10-19)17(27)29-18(2,3)4/h6-8,14-15,25H,5,9-10H2,1-4H3
InChIKeyAVIHSYSNZWZLGV-UHFFFAOYSA-N
XLogP4.09
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.32
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

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
3-(3,4-Dichlorophenyl)-3-[4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propanoic acid
CID 17979217
Ethyl 6-(3,4-dichlorophenyl)-5-fluoro-3-azabicyclo[4.1.0]heptane-1-carboxylate
CID 49803401
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)-5,5-difluoro-3-azabicyclo[4.1.0]heptane-1,3-dicarboxylate
CID 70833432
3-O-tert-butyl 1-O-ethyl (1R,5S,6R)-6-(3,4-dichlorophenyl)-5-fluoro-3-azabicyclo[4.1.0]heptane-1,3-dicarboxylate
CID 90714219
ethyl (1S,6R)-6-(3,4-dichlorophenyl)-5,5-difluoro-4-hydroxy-3-azabicyclo[4.1.0]heptane-1-carboxylate
CID 90805818

Frequently Asked Questions

What is the IUPAC name of 3-O-tert-butyl 1-O-ethyl 6-(3,4-dichlorophenyl)-5-fluoro-4-hydroxy-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-fluoro-4-hydroxy-3-azabicyclo[4.1.0]heptane-1,3-dicarboxylate (CID 70833433) is 3-O-tert-butyl 1-O-ethyl 6-(3,4-dichlorophenyl)-5-fluoro-4-hydroxy-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-fluoro-4-hydroxy-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-fluoro-4-hydroxy-3-azabicyclo[4.1.0]heptane-1,3-dicarboxylate is CCOC(=O)C12CN(C(=O)OC(C)(C)C)C(O)C(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-fluoro-4-hydroxy-3-azabicyclo[4.1.0]heptane-1,3-dicarboxylate?
The InChIKey is AVIHSYSNZWZLGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24Cl2FNO5/c1-5-28-16(26)19-9-20(19,11-6-7-12(21)13(22)8-11)14(23)15(25)24(10-19)17(27)29-18(2,3)4/h6-8,14-15,25H,5,9-10H2,1-4H3.
What are the key properties of 3-O-tert-butyl 1-O-ethyl 6-(3,4-dichlorophenyl)-5-fluoro-4-hydroxy-3-azabicyclo[4.1.0]heptane-1,3-dicarboxylate?
3-O-tert-butyl 1-O-ethyl 6-(3,4-dichlorophenyl)-5-fluoro-4-hydroxy-3-azabicyclo[4.1.0]heptane-1,3-dicarboxylate has a molecular weight of 448.32 g/mol, XLogP of 4.09, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-tert-butyl 1-O-ethyl 6-(3,4-dichlorophenyl)-5-fluoro-4-hydroxy-3-azabicyclo[4.1.0]heptane-1,3-dicarboxylate is sourced from PubChem (CID 70833433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).