3-O-tert-butyl 2-O-methyl (1R,2S,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,3-dicarboxylate

C14H23NO4 — CID 45113829

IUPAC3-O-tert-butyl 2-O-methyl (1R,2S,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,3-dicarboxylate
SMILESCOC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)OC(C)(C)C)C2(C)C
InChIInChI=1S/C14H23NO4/c1-13(2,3)19-12(17)15-7-8-9(14(8,4)5)10(15)11(16)18-6/h8-10H,7H2,1-6H3/t8-,9-,10-/m0/s1
InChIKeyANLZCGMJKWMXFP-GUBZILKMSA-N
MW269.34 g/mol
LogP2.05
Rot. Bonds1

About 3-O-tert-butyl 2-O-methyl (1R,2S,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,3-dicarboxylate

3-O-tert-butyl 2-O-methyl (1R,2S,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,3-dicarboxylate (PubChem CID 45113829) has the molecular formula C14H23NO4 and a molecular weight of 269.34 g/mol. Its IUPAC name is 3-O-tert-butyl 2-O-methyl (1R,2S,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,3-dicarboxylate.

Molecular Properties

Compound Name3-O-tert-butyl 2-O-methyl (1R,2S,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,3-dicarboxylate
PubChem CID45113829
Molecular FormulaC14H23NO4
Molecular Weight269.34 g/mol
Exact Mass269.16
IUPAC Name3-O-tert-butyl 2-O-methyl (1R,2S,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,3-dicarboxylate
SMILESCOC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)OC(C)(C)C)C2(C)C
InChIInChI=1S/C14H23NO4/c1-13(2,3)19-12(17)15-7-8-9(14(8,4)5)10(15)11(16)18-6/h8-10H,7H2,1-6H3/t8-,9-,10-/m0/s1
InChIKeyANLZCGMJKWMXFP-GUBZILKMSA-N
XLogP2.05
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-O-tert-butyl 2-O-methyl (1R,2S,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,3-dicarboxylate?
The IUPAC name of 3-O-tert-butyl 2-O-methyl (1R,2S,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,3-dicarboxylate (CID 45113829) is 3-O-tert-butyl 2-O-methyl (1R,2S,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,3-dicarboxylate.
What is the SMILES notation for 3-O-tert-butyl 2-O-methyl (1R,2S,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,3-dicarboxylate?
The canonical SMILES for 3-O-tert-butyl 2-O-methyl (1R,2S,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,3-dicarboxylate is COC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)OC(C)(C)C)C2(C)C.
What is the InChIKey of 3-O-tert-butyl 2-O-methyl (1R,2S,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,3-dicarboxylate?
The InChIKey is ANLZCGMJKWMXFP-GUBZILKMSA-N. The full InChI is InChI=1S/C14H23NO4/c1-13(2,3)19-12(17)15-7-8-9(14(8,4)5)10(15)11(16)18-6/h8-10H,7H2,1-6H3/t8-,9-,10-/m0/s1.
What are the key properties of 3-O-tert-butyl 2-O-methyl (1R,2S,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,3-dicarboxylate?
3-O-tert-butyl 2-O-methyl (1R,2S,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,3-dicarboxylate has a molecular weight of 269.34 g/mol, XLogP of 2.05, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-tert-butyl 2-O-methyl (1R,2S,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,3-dicarboxylate is sourced from PubChem (CID 45113829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).