tert-butyl 6-(3,4-dichlorophenyl)-9-hexoxy-2-azaspiro[4.6]undecane-2-carboxylate

C27H41Cl2NO3 — CID 91048062

IUPACtert-butyl 6-(3,4-dichlorophenyl)-9-hexoxy-2-azaspiro[4.6]undecane-2-carboxylate
SMILESCCCCCCOC1CCC(c2ccc(Cl)c(Cl)c2)C2(CC1)CCN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C27H41Cl2NO3/c1-5-6-7-8-17-32-21-10-11-22(20-9-12-23(28)24(29)18-20)27(14-13-21)15-16-30(19-27)25(31)33-26(2,3)4/h9,12,18,21-22H,5-8,10-11,13-17,19H2,1-4H3
InChIKeyXPFSHRCNMVIPRP-UHFFFAOYSA-N
MW498.54 g/mol
LogP8.24
Rot. Bonds7

About tert-butyl 6-(3,4-dichlorophenyl)-9-hexoxy-2-azaspiro[4.6]undecane-2-carboxylate

tert-butyl 6-(3,4-dichlorophenyl)-9-hexoxy-2-azaspiro[4.6]undecane-2-carboxylate (PubChem CID 91048062) has the molecular formula C27H41Cl2NO3 and a molecular weight of 498.54 g/mol. Its IUPAC name is tert-butyl 6-(3,4-dichlorophenyl)-9-hexoxy-2-azaspiro[4.6]undecane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-(3,4-dichlorophenyl)-9-hexoxy-2-azaspiro[4.6]undecane-2-carboxylate
PubChem CID91048062
Molecular FormulaC27H41Cl2NO3
Molecular Weight498.54 g/mol
Exact Mass497.25
IUPAC Nametert-butyl 6-(3,4-dichlorophenyl)-9-hexoxy-2-azaspiro[4.6]undecane-2-carboxylate
SMILESCCCCCCOC1CCC(c2ccc(Cl)c(Cl)c2)C2(CC1)CCN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C27H41Cl2NO3/c1-5-6-7-8-17-32-21-10-11-22(20-9-12-23(28)24(29)18-20)27(14-13-21)15-16-30(19-27)25(31)33-26(2,3)4/h9,12,18,21-22H,5-8,10-11,13-17,19H2,1-4H3
InChIKeyXPFSHRCNMVIPRP-UHFFFAOYSA-N
XLogP8.24
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.54
LogP ≤ 58.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-(3,4-dichlorophenyl)-9-hexoxy-2-azaspiro[4.6]undecane-2-carboxylate?
The IUPAC name of tert-butyl 6-(3,4-dichlorophenyl)-9-hexoxy-2-azaspiro[4.6]undecane-2-carboxylate (CID 91048062) is tert-butyl 6-(3,4-dichlorophenyl)-9-hexoxy-2-azaspiro[4.6]undecane-2-carboxylate.
What is the SMILES notation for tert-butyl 6-(3,4-dichlorophenyl)-9-hexoxy-2-azaspiro[4.6]undecane-2-carboxylate?
The canonical SMILES for tert-butyl 6-(3,4-dichlorophenyl)-9-hexoxy-2-azaspiro[4.6]undecane-2-carboxylate is CCCCCCOC1CCC(c2ccc(Cl)c(Cl)c2)C2(CC1)CCN(C(=O)OC(C)(C)C)C2.
What is the InChIKey of tert-butyl 6-(3,4-dichlorophenyl)-9-hexoxy-2-azaspiro[4.6]undecane-2-carboxylate?
The InChIKey is XPFSHRCNMVIPRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41Cl2NO3/c1-5-6-7-8-17-32-21-10-11-22(20-9-12-23(28)24(29)18-20)27(14-13-21)15-16-30(19-27)25(31)33-26(2,3)4/h9,12,18,21-22H,5-8,10-11,13-17,19H2,1-4H3.
What are the key properties of tert-butyl 6-(3,4-dichlorophenyl)-9-hexoxy-2-azaspiro[4.6]undecane-2-carboxylate?
tert-butyl 6-(3,4-dichlorophenyl)-9-hexoxy-2-azaspiro[4.6]undecane-2-carboxylate has a molecular weight of 498.54 g/mol, XLogP of 8.24, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-(3,4-dichlorophenyl)-9-hexoxy-2-azaspiro[4.6]undecane-2-carboxylate is sourced from PubChem (CID 91048062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).