5-O-tert-butyl 3-O-methyl 1,2,6-tritert-butyl-4-phenyl-3-azatricyclo[3.1.0.02,6]hexane-3,5-dicarboxylate

C30H45NO4 — CID 14196151

IUPAC5-O-tert-butyl 3-O-methyl 1,2,6-tritert-butyl-4-phenyl-3-azatricyclo[3.1.0.02,6]hexane-3,5-dicarboxylate
SMILESCOC(=O)N1C(c2ccccc2)C2(C(=O)OC(C)(C)C)C3(C(C)(C)C)C1(C(C)(C)C)C23C(C)(C)C
InChIInChI=1S/C30H45NO4/c1-23(2,3)28-27(21(32)35-26(10,11)12)20(19-17-15-14-16-18-19)31(22(33)34-13)30(28,25(7,8)9)29(27,28)24(4,5)6/h14-18,20H,1-13H3
InChIKeyVJLROLBYASJQIW-UHFFFAOYSA-N
MW483.69 g/mol
LogP7.01
Rot. Bonds2

About 5-O-tert-butyl 3-O-methyl 1,2,6-tritert-butyl-4-phenyl-3-azatricyclo[3.1.0.02,6]hexane-3,5-dicarboxylate

5-O-tert-butyl 3-O-methyl 1,2,6-tritert-butyl-4-phenyl-3-azatricyclo[3.1.0.02,6]hexane-3,5-dicarboxylate (PubChem CID 14196151) has the molecular formula C30H45NO4 and a molecular weight of 483.69 g/mol. Its IUPAC name is 5-O-tert-butyl 3-O-methyl 1,2,6-tritert-butyl-4-phenyl-3-azatricyclo[3.1.0.02,6]hexane-3,5-dicarboxylate.

Molecular Properties

Compound Name5-O-tert-butyl 3-O-methyl 1,2,6-tritert-butyl-4-phenyl-3-azatricyclo[3.1.0.02,6]hexane-3,5-dicarboxylate
PubChem CID14196151
Molecular FormulaC30H45NO4
Molecular Weight483.69 g/mol
Exact Mass483.33
IUPAC Name5-O-tert-butyl 3-O-methyl 1,2,6-tritert-butyl-4-phenyl-3-azatricyclo[3.1.0.02,6]hexane-3,5-dicarboxylate
SMILESCOC(=O)N1C(c2ccccc2)C2(C(=O)OC(C)(C)C)C3(C(C)(C)C)C1(C(C)(C)C)C23C(C)(C)C
InChIInChI=1S/C30H45NO4/c1-23(2,3)28-27(21(32)35-26(10,11)12)20(19-17-15-14-16-18-19)31(22(33)34-13)30(28,25(7,8)9)29(27,28)24(4,5)6/h14-18,20H,1-13H3
InChIKeyVJLROLBYASJQIW-UHFFFAOYSA-N
XLogP7.01
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.69
LogP ≤ 57.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-O-tert-butyl 3-O-methyl 1,2,6-tritert-butyl-4-phenyl-3-azatricyclo[3.1.0.02,6]hexane-3,5-dicarboxylate?
The IUPAC name of 5-O-tert-butyl 3-O-methyl 1,2,6-tritert-butyl-4-phenyl-3-azatricyclo[3.1.0.02,6]hexane-3,5-dicarboxylate (CID 14196151) is 5-O-tert-butyl 3-O-methyl 1,2,6-tritert-butyl-4-phenyl-3-azatricyclo[3.1.0.02,6]hexane-3,5-dicarboxylate.
What is the SMILES notation for 5-O-tert-butyl 3-O-methyl 1,2,6-tritert-butyl-4-phenyl-3-azatricyclo[3.1.0.02,6]hexane-3,5-dicarboxylate?
The canonical SMILES for 5-O-tert-butyl 3-O-methyl 1,2,6-tritert-butyl-4-phenyl-3-azatricyclo[3.1.0.02,6]hexane-3,5-dicarboxylate is COC(=O)N1C(c2ccccc2)C2(C(=O)OC(C)(C)C)C3(C(C)(C)C)C1(C(C)(C)C)C23C(C)(C)C.
What is the InChIKey of 5-O-tert-butyl 3-O-methyl 1,2,6-tritert-butyl-4-phenyl-3-azatricyclo[3.1.0.02,6]hexane-3,5-dicarboxylate?
The InChIKey is VJLROLBYASJQIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H45NO4/c1-23(2,3)28-27(21(32)35-26(10,11)12)20(19-17-15-14-16-18-19)31(22(33)34-13)30(28,25(7,8)9)29(27,28)24(4,5)6/h14-18,20H,1-13H3.
What are the key properties of 5-O-tert-butyl 3-O-methyl 1,2,6-tritert-butyl-4-phenyl-3-azatricyclo[3.1.0.02,6]hexane-3,5-dicarboxylate?
5-O-tert-butyl 3-O-methyl 1,2,6-tritert-butyl-4-phenyl-3-azatricyclo[3.1.0.02,6]hexane-3,5-dicarboxylate has a molecular weight of 483.69 g/mol, XLogP of 7.01, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-tert-butyl 3-O-methyl 1,2,6-tritert-butyl-4-phenyl-3-azatricyclo[3.1.0.02,6]hexane-3,5-dicarboxylate is sourced from PubChem (CID 14196151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).