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

C21H27Cl2NO5 — CID 70833359

IUPAC3-O-tert-butyl 1-O-ethyl 6-(3,4-dichlorophenyl)-5-methoxy-3-azabicyclo[4.1.0]heptane-1,3-dicarboxylate
SMILESCCOC(=O)C12CN(C(=O)OC(C)(C)C)CC(OC)C1(c1ccc(Cl)c(Cl)c1)C2
InChIInChI=1S/C21H27Cl2NO5/c1-6-28-17(25)20-11-21(20,13-7-8-14(22)15(23)9-13)16(27-5)10-24(12-20)18(26)29-19(2,3)4/h7-9,16H,6,10-12H2,1-5H3
InChIKeyIACDCTKCDWIVDT-UHFFFAOYSA-N
MW444.36 g/mol
LogP4.45
Rot. Bonds4

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

3-O-tert-butyl 1-O-ethyl 6-(3,4-dichlorophenyl)-5-methoxy-3-azabicyclo[4.1.0]heptane-1,3-dicarboxylate (PubChem CID 70833359) has the molecular formula C21H27Cl2NO5 and a molecular weight of 444.36 g/mol. Its IUPAC name is 3-O-tert-butyl 1-O-ethyl 6-(3,4-dichlorophenyl)-5-methoxy-3-azabicyclo[4.1.0]heptane-1,3-dicarboxylate.

Molecular Properties

Compound Name3-O-tert-butyl 1-O-ethyl 6-(3,4-dichlorophenyl)-5-methoxy-3-azabicyclo[4.1.0]heptane-1,3-dicarboxylate
PubChem CID70833359
Molecular FormulaC21H27Cl2NO5
Molecular Weight444.36 g/mol
Exact Mass443.13
IUPAC Name3-O-tert-butyl 1-O-ethyl 6-(3,4-dichlorophenyl)-5-methoxy-3-azabicyclo[4.1.0]heptane-1,3-dicarboxylate
SMILESCCOC(=O)C12CN(C(=O)OC(C)(C)C)CC(OC)C1(c1ccc(Cl)c(Cl)c1)C2
InChIInChI=1S/C21H27Cl2NO5/c1-6-28-17(25)20-11-21(20,13-7-8-14(22)15(23)9-13)16(27-5)10-24(12-20)18(26)29-19(2,3)4/h7-9,16H,6,10-12H2,1-5H3
InChIKeyIACDCTKCDWIVDT-UHFFFAOYSA-N
XLogP4.45
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.36
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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
tert-butyl (3aR,6aS)-3a-(3,4-dichlorophenyl)-5-ethyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate
CID 141279673
ethyl (1R,5R,6R)-6-(3,4-dichlorophenyl)-5-fluoro-3-azabicyclo[4.1.0]heptane-1-carboxylate
CID 90874843
tert-butyl 1-(3,4-dichlorophenyl)-6-[(Z)-hydroxyiminomethyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 87173597
tert-butyl (1R,6S,7S)-7-(3,4-dichlorophenyl)-7-(hydroxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 71024668
tert-butyl 7-(3,4-dichlorophenyl)-7-(hydroxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 71024664
1-O-tert-butyl 3-O-ethyl 3-(1-aminocyclopropyl)azetidine-1,3-dicarboxylate
CID 59558418
5-O-tert-butyl 3a-O-ethyl (3aR,6aS)-1-benzyl-3,4,6,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrole-3a,5-dicarboxylate
CID 126455584
ethyl 1-(3,4-dichlorophenyl)cyclopropane-1-carboxylate
CID 105426581
tert-butyl 4-(3,4-dichlorophenyl)-4-formylpiperidine-1-carboxylate
CID 89112068
tert-butyl (1R)-6-(3,4-dichlorophenyl)-1-(hydroxymethyl)-3-azabicyclo[4.1.0]hept-4-ene-3-carboxylate
CID 59256028
3-O-tert-butyl 1-O-ethyl (1S,5S)-3-azabicyclo[3.1.0]hexane-1,3-dicarboxylate
CID 95757536

Frequently Asked Questions

What is the IUPAC name of 3-O-tert-butyl 1-O-ethyl 6-(3,4-dichlorophenyl)-5-methoxy-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-methoxy-3-azabicyclo[4.1.0]heptane-1,3-dicarboxylate (CID 70833359) is 3-O-tert-butyl 1-O-ethyl 6-(3,4-dichlorophenyl)-5-methoxy-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-methoxy-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-methoxy-3-azabicyclo[4.1.0]heptane-1,3-dicarboxylate is CCOC(=O)C12CN(C(=O)OC(C)(C)C)CC(OC)C1(c1ccc(Cl)c(Cl)c1)C2.
What is the InChIKey of 3-O-tert-butyl 1-O-ethyl 6-(3,4-dichlorophenyl)-5-methoxy-3-azabicyclo[4.1.0]heptane-1,3-dicarboxylate?
The InChIKey is IACDCTKCDWIVDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27Cl2NO5/c1-6-28-17(25)20-11-21(20,13-7-8-14(22)15(23)9-13)16(27-5)10-24(12-20)18(26)29-19(2,3)4/h7-9,16H,6,10-12H2,1-5H3.
What are the key properties of 3-O-tert-butyl 1-O-ethyl 6-(3,4-dichlorophenyl)-5-methoxy-3-azabicyclo[4.1.0]heptane-1,3-dicarboxylate?
3-O-tert-butyl 1-O-ethyl 6-(3,4-dichlorophenyl)-5-methoxy-3-azabicyclo[4.1.0]heptane-1,3-dicarboxylate has a molecular weight of 444.36 g/mol, XLogP of 4.45, 4 rotatable bonds, 0 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-methoxy-3-azabicyclo[4.1.0]heptane-1,3-dicarboxylate is sourced from PubChem (CID 70833359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).