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

C15H17NO4 — CID 10660002

IUPAC2-O-benzyl 6-O-methyl (1R,2S,5S,6R)-3-azabicyclo[3.1.0]hexane-2,6-dicarboxylate
SMILESCOC(=O)[C@@H]1[C@H]2CN[C@H](C(=O)OCc3ccccc3)[C@H]21
InChIInChI=1S/C15H17NO4/c1-19-14(17)12-10-7-16-13(11(10)12)15(18)20-8-9-5-3-2-4-6-9/h2-6,10-13,16H,7-8H2,1H3/t10-,11+,12+,13-/m0/s1
InChIKeyZJTHIUWJUQHUBS-LOWDOPEQSA-N
MW275.30 g/mol
LogP0.74
Rot. Bonds4

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

2-O-benzyl 6-O-methyl (1R,2S,5S,6R)-3-azabicyclo[3.1.0]hexane-2,6-dicarboxylate (PubChem CID 10660002) has the molecular formula C15H17NO4 and a molecular weight of 275.30 g/mol. Its IUPAC name is 2-O-benzyl 6-O-methyl (1R,2S,5S,6R)-3-azabicyclo[3.1.0]hexane-2,6-dicarboxylate.

Molecular Properties

Compound Name2-O-benzyl 6-O-methyl (1R,2S,5S,6R)-3-azabicyclo[3.1.0]hexane-2,6-dicarboxylate
PubChem CID10660002
Molecular FormulaC15H17NO4
Molecular Weight275.30 g/mol
Exact Mass275.12
IUPAC Name2-O-benzyl 6-O-methyl (1R,2S,5S,6R)-3-azabicyclo[3.1.0]hexane-2,6-dicarboxylate
SMILESCOC(=O)[C@@H]1[C@H]2CN[C@H](C(=O)OCc3ccccc3)[C@H]21
InChIInChI=1S/C15H17NO4/c1-19-14(17)12-10-7-16-13(11(10)12)15(18)20-8-9-5-3-2-4-6-9/h2-6,10-13,16H,7-8H2,1H3/t10-,11+,12+,13-/m0/s1
InChIKeyZJTHIUWJUQHUBS-LOWDOPEQSA-N
XLogP0.74
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-O-benzyl 6-O-methyl (1R,2S,5S,6R)-3-azabicyclo[3.1.0]hexane-2,6-dicarboxylate with MolForge

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Related Compounds

benzyl 2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole-1-carboxylate
CID 58143130
dibenzyl bicyclo[3.1.0]hexane-2,6-dicarboxylate
CID 141428986
benzyl acetate
CID 8785
dibenzyl (2S,3R)-5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 59449188
dibenzyl bicyclo[2.2.2]octane-2,3-dicarboxylate
CID 90715861
2-O-benzyl 1-O-methyl (1R,2R,4R)-4-methoxycyclopentane-1,2-dicarboxylate
CID 153256212
benzyl 3-acetyl-4,5-dimethylpyrrolidine-2-carboxylate
CID 175220855
benzyl 3-hydroxy-4-methylidenepyrrolidine-2-carboxylate
CID 123915946
benzyl 4-(hydroxymethyl)pyrrolidine-2-carboxylate
CID 123268049
benzyl (3S,5S)-5-(methoxymethyl)pyrrolidine-3-carboxylate
CID 71148549
benzyl bicyclo[3.2.1]octane-8-carboxylate
CID 154453040
benzyl (1R,3S,4S,5R)-5-(dimethylamino)-2-azabicyclo[2.2.1]heptane-3-carboxylate
CID 141191744

Frequently Asked Questions

What is the IUPAC name of 2-O-benzyl 6-O-methyl (1R,2S,5S,6R)-3-azabicyclo[3.1.0]hexane-2,6-dicarboxylate?
The IUPAC name of 2-O-benzyl 6-O-methyl (1R,2S,5S,6R)-3-azabicyclo[3.1.0]hexane-2,6-dicarboxylate (CID 10660002) is 2-O-benzyl 6-O-methyl (1R,2S,5S,6R)-3-azabicyclo[3.1.0]hexane-2,6-dicarboxylate.
What is the SMILES notation for 2-O-benzyl 6-O-methyl (1R,2S,5S,6R)-3-azabicyclo[3.1.0]hexane-2,6-dicarboxylate?
The canonical SMILES for 2-O-benzyl 6-O-methyl (1R,2S,5S,6R)-3-azabicyclo[3.1.0]hexane-2,6-dicarboxylate is COC(=O)[C@@H]1[C@H]2CN[C@H](C(=O)OCc3ccccc3)[C@H]21.
What is the InChIKey of 2-O-benzyl 6-O-methyl (1R,2S,5S,6R)-3-azabicyclo[3.1.0]hexane-2,6-dicarboxylate?
The InChIKey is ZJTHIUWJUQHUBS-LOWDOPEQSA-N. The full InChI is InChI=1S/C15H17NO4/c1-19-14(17)12-10-7-16-13(11(10)12)15(18)20-8-9-5-3-2-4-6-9/h2-6,10-13,16H,7-8H2,1H3/t10-,11+,12+,13-/m0/s1.
What are the key properties of 2-O-benzyl 6-O-methyl (1R,2S,5S,6R)-3-azabicyclo[3.1.0]hexane-2,6-dicarboxylate?
2-O-benzyl 6-O-methyl (1R,2S,5S,6R)-3-azabicyclo[3.1.0]hexane-2,6-dicarboxylate has a molecular weight of 275.30 g/mol, XLogP of 0.74, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-benzyl 6-O-methyl (1R,2S,5S,6R)-3-azabicyclo[3.1.0]hexane-2,6-dicarboxylate is sourced from PubChem (CID 10660002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).