bis[3-(4-chlorophenoxy)-8-methyl-8-azabicyclo[3.2.1]octan-1-yl] oxalate

C30H34Cl2N2O6 — CID 66933162

IUPACbis[3-(4-chlorophenoxy)-8-methyl-8-azabicyclo[3.2.1]octan-1-yl] oxalate
SMILESCN1C2CCC1(OC(=O)C(=O)OC13CCC(CC(Oc4ccc(Cl)cc4)C1)N3C)CC(Oc1ccc(Cl)cc1)C2
InChIInChI=1S/C30H34Cl2N2O6/c1-33-21-11-13-29(33,17-25(15-21)37-23-7-3-19(31)4-8-23)39-27(35)28(36)40-30-14-12-22(34(30)2)16-26(18-30)38-24-9-5-20(32)6-10-24/h3-10,21-22,25-26H,11-18H2,1-2H3
InChIKeyHATGSAGHIAGDNA-UHFFFAOYSA-N
MW589.52 g/mol
LogP5.44
Rot. Bonds6

About bis[3-(4-chlorophenoxy)-8-methyl-8-azabicyclo[3.2.1]octan-1-yl] oxalate

bis[3-(4-chlorophenoxy)-8-methyl-8-azabicyclo[3.2.1]octan-1-yl] oxalate (PubChem CID 66933162) has the molecular formula C30H34Cl2N2O6 and a molecular weight of 589.52 g/mol. Its IUPAC name is bis[3-(4-chlorophenoxy)-8-methyl-8-azabicyclo[3.2.1]octan-1-yl] oxalate.

Molecular Properties

Compound Namebis[3-(4-chlorophenoxy)-8-methyl-8-azabicyclo[3.2.1]octan-1-yl] oxalate
PubChem CID66933162
Molecular FormulaC30H34Cl2N2O6
Molecular Weight589.52 g/mol
Exact Mass588.18
IUPAC Namebis[3-(4-chlorophenoxy)-8-methyl-8-azabicyclo[3.2.1]octan-1-yl] oxalate
SMILESCN1C2CCC1(OC(=O)C(=O)OC13CCC(CC(Oc4ccc(Cl)cc4)C1)N3C)CC(Oc1ccc(Cl)cc1)C2
InChIInChI=1S/C30H34Cl2N2O6/c1-33-21-11-13-29(33,17-25(15-21)37-23-7-3-19(31)4-8-23)39-27(35)28(36)40-30-14-12-22(34(30)2)16-26(18-30)38-24-9-5-20(32)6-10-24/h3-10,21-22,25-26H,11-18H2,1-2H3
InChIKeyHATGSAGHIAGDNA-UHFFFAOYSA-N
XLogP5.44
TPSA77.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.52
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze bis[3-(4-chlorophenoxy)-8-methyl-8-azabicyclo[3.2.1]octan-1-yl] oxalate with MolForge

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Related Compounds

[3-[(6-chloro-3-pyridinyl)oxy]-8-methyl-8-azabicyclo[3.2.1]octan-1-yl] 4-methylbenzenesulfonate
CID 87151141
tert-butyl (1R,5S)-3-(4-chlorophenoxy)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 138623951
3-(4-chlorophenoxy)cyclobutane-1-carboxylic acid
CID 170716508
(E)-2-[8-methyl-3-[4-(trifluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octan-1-yl]but-2-enedioic acid
CID 66932947
(1S,5R)-3-(4-chlorophenoxy)-8-azabicyclo[3.2.1]octane;2,2,2-trifluoroacetic acid
CID 138597456
[(1R,3R,5S)-3-(4-chlorophenoxy)-8-azabicyclo[3.2.1]octan-1-yl] 2,2,2-trifluoroacetate
CID 138597457
2-[4-(4-chlorophenoxy)piperidin-1-yl]-2-oxoacetic acid
CID 69100024
2-chloro-4-[(8-methyl-8-azabicyclo[3.2.1]octan-1-yl)oxy]benzoic acid
CID 68967042
(2S)-2-amino-1-[4-(4-chlorophenoxy)piperidin-1-yl]propan-1-one
CID 67529016
3-[4-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]phenyl]propanoic acid
CID 117095179
[(1S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 4-chlorobenzoate
CID 6936122
4-(4-chlorophenoxy)-1-ethylpiperidine;ethane
CID 143698369

Frequently Asked Questions

What is the IUPAC name of bis[3-(4-chlorophenoxy)-8-methyl-8-azabicyclo[3.2.1]octan-1-yl] oxalate?
The IUPAC name of bis[3-(4-chlorophenoxy)-8-methyl-8-azabicyclo[3.2.1]octan-1-yl] oxalate (CID 66933162) is bis[3-(4-chlorophenoxy)-8-methyl-8-azabicyclo[3.2.1]octan-1-yl] oxalate.
What is the SMILES notation for bis[3-(4-chlorophenoxy)-8-methyl-8-azabicyclo[3.2.1]octan-1-yl] oxalate?
The canonical SMILES for bis[3-(4-chlorophenoxy)-8-methyl-8-azabicyclo[3.2.1]octan-1-yl] oxalate is CN1C2CCC1(OC(=O)C(=O)OC13CCC(CC(Oc4ccc(Cl)cc4)C1)N3C)CC(Oc1ccc(Cl)cc1)C2.
What is the InChIKey of bis[3-(4-chlorophenoxy)-8-methyl-8-azabicyclo[3.2.1]octan-1-yl] oxalate?
The InChIKey is HATGSAGHIAGDNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34Cl2N2O6/c1-33-21-11-13-29(33,17-25(15-21)37-23-7-3-19(31)4-8-23)39-27(35)28(36)40-30-14-12-22(34(30)2)16-26(18-30)38-24-9-5-20(32)6-10-24/h3-10,21-22,25-26H,11-18H2,1-2H3.
What are the key properties of bis[3-(4-chlorophenoxy)-8-methyl-8-azabicyclo[3.2.1]octan-1-yl] oxalate?
bis[3-(4-chlorophenoxy)-8-methyl-8-azabicyclo[3.2.1]octan-1-yl] oxalate has a molecular weight of 589.52 g/mol, XLogP of 5.44, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis[3-(4-chlorophenoxy)-8-methyl-8-azabicyclo[3.2.1]octan-1-yl] oxalate is sourced from PubChem (CID 66933162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).