3-O-benzyl 6-O'-tert-butyl 6-O-methyl 3-azabicyclo[3.1.0]hexane-3,6,6-tricarboxylate

C20H25NO6 — CID 57134384

IUPAC3-O-benzyl 6-O'-tert-butyl 6-O-methyl 3-azabicyclo[3.1.0]hexane-3,6,6-tricarboxylate
SMILESCOC(=O)C1(C(=O)OC(C)(C)C)C2CN(C(=O)OCc3ccccc3)CC21
InChIInChI=1S/C20H25NO6/c1-19(2,3)27-17(23)20(16(22)25-4)14-10-21(11-15(14)20)18(24)26-12-13-8-6-5-7-9-13/h5-9,14-15H,10-12H2,1-4H3
InChIKeyGWJZDNIRDQGNPW-UHFFFAOYSA-N
MW375.42 g/mol
LogP2.39
Rot. Bonds4

About 3-O-benzyl 6-O'-tert-butyl 6-O-methyl 3-azabicyclo[3.1.0]hexane-3,6,6-tricarboxylate

3-O-benzyl 6-O'-tert-butyl 6-O-methyl 3-azabicyclo[3.1.0]hexane-3,6,6-tricarboxylate (PubChem CID 57134384) has the molecular formula C20H25NO6 and a molecular weight of 375.42 g/mol. Its IUPAC name is 3-O-benzyl 6-O'-tert-butyl 6-O-methyl 3-azabicyclo[3.1.0]hexane-3,6,6-tricarboxylate.

Molecular Properties

Compound Name3-O-benzyl 6-O'-tert-butyl 6-O-methyl 3-azabicyclo[3.1.0]hexane-3,6,6-tricarboxylate
PubChem CID57134384
Molecular FormulaC20H25NO6
Molecular Weight375.42 g/mol
Exact Mass375.17
IUPAC Name3-O-benzyl 6-O'-tert-butyl 6-O-methyl 3-azabicyclo[3.1.0]hexane-3,6,6-tricarboxylate
SMILESCOC(=O)C1(C(=O)OC(C)(C)C)C2CN(C(=O)OCc3ccccc3)CC21
InChIInChI=1S/C20H25NO6/c1-19(2,3)27-17(23)20(16(22)25-4)14-10-21(11-15(14)20)18(24)26-12-13-8-6-5-7-9-13/h5-9,14-15H,10-12H2,1-4H3
InChIKeyGWJZDNIRDQGNPW-UHFFFAOYSA-N
XLogP2.39
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.42
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 3-O-benzyl 6-O'-tert-butyl 6-O-methyl 3-azabicyclo[3.1.0]hexane-3,6,6-tricarboxylate with MolForge

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Related Compounds

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benzyl 3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyloxy]pyrrolidine-1-carboxylate
CID 67183663
1-O-benzyl 5-O-tert-butyl (3aR,6aR)-3,3-difluoro-3a,4,6,6a-tetrahydro-2H-pyrrolo[3,4-b]pyrrole-1,5-dicarboxylate
CID 163283934
benzyl (3S)-3,4-dimethoxypyrrolidine-1-carboxylate
CID 142802088
benzyl 3-(methylamino)azetidine-1-carboxylate
CID 91800975
benzyl 3-methoxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate
CID 76773278
benzyl 3-[[2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]cyclopentyl]methyl]azetidine-1-carboxylate
CID 68784107
benzyl (1S,5R)-6-(fluoromethyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-azabicyclo[3.2.0]heptane-3-carboxylate
CID 67490967
3-O-benzyl 9-O-tert-butyl 3,7,9-triazabicyclo[3.3.1]nonane-3,9-dicarboxylate
CID 121229314
benzyl (3aS,6R,6aR)-6-fluoro-3a-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate
CID 67490904
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Frequently Asked Questions

What is the IUPAC name of 3-O-benzyl 6-O'-tert-butyl 6-O-methyl 3-azabicyclo[3.1.0]hexane-3,6,6-tricarboxylate?
The IUPAC name of 3-O-benzyl 6-O'-tert-butyl 6-O-methyl 3-azabicyclo[3.1.0]hexane-3,6,6-tricarboxylate (CID 57134384) is 3-O-benzyl 6-O'-tert-butyl 6-O-methyl 3-azabicyclo[3.1.0]hexane-3,6,6-tricarboxylate.
What is the SMILES notation for 3-O-benzyl 6-O'-tert-butyl 6-O-methyl 3-azabicyclo[3.1.0]hexane-3,6,6-tricarboxylate?
The canonical SMILES for 3-O-benzyl 6-O'-tert-butyl 6-O-methyl 3-azabicyclo[3.1.0]hexane-3,6,6-tricarboxylate is COC(=O)C1(C(=O)OC(C)(C)C)C2CN(C(=O)OCc3ccccc3)CC21.
What is the InChIKey of 3-O-benzyl 6-O'-tert-butyl 6-O-methyl 3-azabicyclo[3.1.0]hexane-3,6,6-tricarboxylate?
The InChIKey is GWJZDNIRDQGNPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO6/c1-19(2,3)27-17(23)20(16(22)25-4)14-10-21(11-15(14)20)18(24)26-12-13-8-6-5-7-9-13/h5-9,14-15H,10-12H2,1-4H3.
What are the key properties of 3-O-benzyl 6-O'-tert-butyl 6-O-methyl 3-azabicyclo[3.1.0]hexane-3,6,6-tricarboxylate?
3-O-benzyl 6-O'-tert-butyl 6-O-methyl 3-azabicyclo[3.1.0]hexane-3,6,6-tricarboxylate has a molecular weight of 375.42 g/mol, XLogP of 2.39, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-benzyl 6-O'-tert-butyl 6-O-methyl 3-azabicyclo[3.1.0]hexane-3,6,6-tricarboxylate is sourced from PubChem (CID 57134384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).