3-O-benzyl 4-O-ethyl (1S,4S,5R)-2,6-dioxa-3-azabicyclo[3.1.0]hexane-3,4-dicarboxylate

C14H15NO6 — CID 132819673

IUPAC3-O-benzyl 4-O-ethyl (1S,4S,5R)-2,6-dioxa-3-azabicyclo[3.1.0]hexane-3,4-dicarboxylate
SMILESCCOC(=O)[C@@H]1[C@H]2O[C@H]2ON1C(=O)OCc1ccccc1
InChIInChI=1S/C14H15NO6/c1-2-18-12(16)10-11-13(20-11)21-15(10)14(17)19-8-9-6-4-3-5-7-9/h3-7,10-11,13H,2,8H2,1H3/t10-,11+,13-/m0/s1
InChIKeyZNSZZLXVVRDHGX-LOWVWBTDSA-N
MW293.27 g/mol
LogP1.23
Rot. Bonds4

About 3-O-benzyl 4-O-ethyl (1S,4S,5R)-2,6-dioxa-3-azabicyclo[3.1.0]hexane-3,4-dicarboxylate

3-O-benzyl 4-O-ethyl (1S,4S,5R)-2,6-dioxa-3-azabicyclo[3.1.0]hexane-3,4-dicarboxylate (PubChem CID 132819673) has the molecular formula C14H15NO6 and a molecular weight of 293.27 g/mol. Its IUPAC name is 3-O-benzyl 4-O-ethyl (1S,4S,5R)-2,6-dioxa-3-azabicyclo[3.1.0]hexane-3,4-dicarboxylate.

Molecular Properties

Compound Name3-O-benzyl 4-O-ethyl (1S,4S,5R)-2,6-dioxa-3-azabicyclo[3.1.0]hexane-3,4-dicarboxylate
PubChem CID132819673
Molecular FormulaC14H15NO6
Molecular Weight293.27 g/mol
Exact Mass293.09
IUPAC Name3-O-benzyl 4-O-ethyl (1S,4S,5R)-2,6-dioxa-3-azabicyclo[3.1.0]hexane-3,4-dicarboxylate
SMILESCCOC(=O)[C@@H]1[C@H]2O[C@H]2ON1C(=O)OCc1ccccc1
InChIInChI=1S/C14H15NO6/c1-2-18-12(16)10-11-13(20-11)21-15(10)14(17)19-8-9-6-4-3-5-7-9/h3-7,10-11,13H,2,8H2,1H3/t10-,11+,13-/m0/s1
InChIKeyZNSZZLXVVRDHGX-LOWVWBTDSA-N
XLogP1.23
TPSA77.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.27
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

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1-O-benzyl 2-O,5-O-diethyl pyrrolidine-1,2,5-tricarboxylate
CID 135148581
2-O-benzyl 3-O-ethyl 2-azabicyclo[2.2.2]octane-2,3-dicarboxylate
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4-O-benzyl 3-O-ethyl 5-methyl-2-oxo-1,3-oxazolidine-3,4-dicarboxylate
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2-O-benzyl 3-O-ethyl (3S,3aS,6aS)-6-methyl-3,3a,4,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2,3-dicarboxylate
CID 10336686
2-O-benzyl 3-O-ethyl (3S,3aS,6S,6aR)-6-fluoro-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2,3-dicarboxylate
CID 59519886
2-O-benzyl 3-O-ethyl (1R,3S,4S,5R,6S)-5,6-difluoro-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate
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1-O-benzyl 2-O-ethyl (2S,3S,5S)-3,5-diformylpyrrolidine-1,2-dicarboxylate
CID 16719532
2-O-benzyl 3-O-ethyl (3S,3aS,6aR)-6-oxo-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-2,3-dicarboxylate;2-O-benzyl 3-O-ethyl (3R,3aR,6aS)-6-oxo-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-2,3-dicarboxylate
CID 154809480
2-O-benzyl 3-O-ethyl (3aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2,3-dicarboxylate
CID 59356485
1-O-benzyl 2-O-ethyl (2S)-4-fluoro-3-methylpyrrolidine-1,2-dicarboxylate;(2S)-4-fluoro-3-methyl-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 158120417

Frequently Asked Questions

What is the IUPAC name of 3-O-benzyl 4-O-ethyl (1S,4S,5R)-2,6-dioxa-3-azabicyclo[3.1.0]hexane-3,4-dicarboxylate?
The IUPAC name of 3-O-benzyl 4-O-ethyl (1S,4S,5R)-2,6-dioxa-3-azabicyclo[3.1.0]hexane-3,4-dicarboxylate (CID 132819673) is 3-O-benzyl 4-O-ethyl (1S,4S,5R)-2,6-dioxa-3-azabicyclo[3.1.0]hexane-3,4-dicarboxylate.
What is the SMILES notation for 3-O-benzyl 4-O-ethyl (1S,4S,5R)-2,6-dioxa-3-azabicyclo[3.1.0]hexane-3,4-dicarboxylate?
The canonical SMILES for 3-O-benzyl 4-O-ethyl (1S,4S,5R)-2,6-dioxa-3-azabicyclo[3.1.0]hexane-3,4-dicarboxylate is CCOC(=O)[C@@H]1[C@H]2O[C@H]2ON1C(=O)OCc1ccccc1.
What is the InChIKey of 3-O-benzyl 4-O-ethyl (1S,4S,5R)-2,6-dioxa-3-azabicyclo[3.1.0]hexane-3,4-dicarboxylate?
The InChIKey is ZNSZZLXVVRDHGX-LOWVWBTDSA-N. The full InChI is InChI=1S/C14H15NO6/c1-2-18-12(16)10-11-13(20-11)21-15(10)14(17)19-8-9-6-4-3-5-7-9/h3-7,10-11,13H,2,8H2,1H3/t10-,11+,13-/m0/s1.
What are the key properties of 3-O-benzyl 4-O-ethyl (1S,4S,5R)-2,6-dioxa-3-azabicyclo[3.1.0]hexane-3,4-dicarboxylate?
3-O-benzyl 4-O-ethyl (1S,4S,5R)-2,6-dioxa-3-azabicyclo[3.1.0]hexane-3,4-dicarboxylate has a molecular weight of 293.27 g/mol, XLogP of 1.23, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-benzyl 4-O-ethyl (1S,4S,5R)-2,6-dioxa-3-azabicyclo[3.1.0]hexane-3,4-dicarboxylate is sourced from PubChem (CID 132819673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).