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

C20H23Cl2F2NO5 — CID 70833208

IUPAC3-O-tert-butyl 1-O-ethyl 6-(3,4-dichlorophenyl)-5,5-difluoro-4-hydroxy-3-azabicyclo[4.1.0]heptane-1,3-dicarboxylate
SMILESCCOC(=O)C12CN(C(=O)OC(C)(C)C)C(O)C(F)(F)C1(c1ccc(Cl)c(Cl)c1)C2
InChIInChI=1S/C20H23Cl2F2NO5/c1-5-29-15(27)18-9-19(18,11-6-7-12(21)13(22)8-11)20(23,24)14(26)25(10-18)16(28)30-17(2,3)4/h6-8,14,26H,5,9-10H2,1-4H3
InChIKeyHLJMAKFCHRQDTO-UHFFFAOYSA-N
MW466.31 g/mol
LogP4.39
Rot. Bonds3

About 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

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 (PubChem CID 70833208) has the molecular formula C20H23Cl2F2NO5 and a molecular weight of 466.31 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-O-tert-butyl 1-O-ethyl 6-(3,4-dichlorophenyl)-5,5-difluoro-4-hydroxy-3-azabicyclo[4.1.0]heptane-1,3-dicarboxylate
PubChem CID70833208
Molecular FormulaC20H23Cl2F2NO5
Molecular Weight466.31 g/mol
Exact Mass465.09
IUPAC Name3-O-tert-butyl 1-O-ethyl 6-(3,4-dichlorophenyl)-5,5-difluoro-4-hydroxy-3-azabicyclo[4.1.0]heptane-1,3-dicarboxylate
SMILESCCOC(=O)C12CN(C(=O)OC(C)(C)C)C(O)C(F)(F)C1(c1ccc(Cl)c(Cl)c1)C2
InChIInChI=1S/C20H23Cl2F2NO5/c1-5-29-15(27)18-9-19(18,11-6-7-12(21)13(22)8-11)20(23,24)14(26)25(10-18)16(28)30-17(2,3)4/h6-8,14,26H,5,9-10H2,1-4H3
InChIKeyHLJMAKFCHRQDTO-UHFFFAOYSA-N
XLogP4.39
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.31
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-O-tert-butyl 1-O-ethyl 6-(3,4-dichlorophenyl)-5-methoxy-3-azabicyclo[4.1.0]heptane-1,3-dicarboxylate
CID 70833359
ethyl (1R,5R,6R)-6-(3,4-dichlorophenyl)-5-fluoro-3-azabicyclo[4.1.0]heptane-1-carboxylate
CID 90874843
ethyl 1-(3,4-dichlorophenyl)cyclopropane-1-carboxylate
CID 105426581
tert-butyl (1S,4R,5R)-5-(3,4-dichlorophenyl)-4-(methoxymethyl)-4-methyl-2-azabicyclo[3.2.1]octane-2-carboxylate
CID 71011128
tert-butyl (1R)-6-(3,4-dichlorophenyl)-1-(hydroxymethyl)-3-azabicyclo[4.1.0]hept-4-ene-3-carboxylate
CID 59256028
tert-butyl (3aR,6aS)-3a-(3,4-dichlorophenyl)-5-ethyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate
CID 141279673
ethyl 4-(3,4-dichlorophenyl)-4-hydroxy-2-propan-2-ylpyrrolidine-1-carboxylate
CID 154170184
ethyl 2-(3,4-dichlorophenyl)-3,3-dimethyloxirane-2-carboxylate
CID 10517514
tert-butyl 1-(3,4-dichlorophenyl)-6-[(Z)-hydroxyiminomethyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 87173597
ethyl 1-(3,4-dichlorophenyl)-2-oxocyclohexane-1-carboxylate
CID 58954927
tert-butyl (2S)-4-tert-butyl-2-[4-(3,4-dichlorophenyl)piperazine-1-carbonyl]piperazine-1-carboxylate
CID 90990666
tert-butyl 7-(3,4-dichlorophenyl)-7-(hydroxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 71024664

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)C12CN(C(=O)OC(C)(C)C)C(O)C(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-4-hydroxy-3-azabicyclo[4.1.0]heptane-1,3-dicarboxylate?
The InChIKey is HLJMAKFCHRQDTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23Cl2F2NO5/c1-5-29-15(27)18-9-19(18,11-6-7-12(21)13(22)8-11)20(23,24)14(26)25(10-18)16(28)30-17(2,3)4/h6-8,14,26H,5,9-10H2,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 466.31 g/mol, XLogP of 4.39, 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)-5,5-difluoro-4-hydroxy-3-azabicyclo[4.1.0]heptane-1,3-dicarboxylate is sourced from PubChem (CID 70833208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).