5-O-benzyl 7-O-ethyl 4-O-methyl (1R,4S,6S,7S)-2-oxa-5-azabicyclo[4.1.0]heptane-4,5,7-tricarboxylate

C18H21NO7 — CID 68578479

IUPAC5-O-benzyl 7-O-ethyl 4-O-methyl (1R,4S,6S,7S)-2-oxa-5-azabicyclo[4.1.0]heptane-4,5,7-tricarboxylate
SMILESCCOC(=O)[C@@H]1[C@H]2OC[C@@H](C(=O)OC)N(C(=O)OCc3ccccc3)[C@H]21
InChIInChI=1S/C18H21NO7/c1-3-24-17(21)13-14-15(13)25-10-12(16(20)23-2)19(14)18(22)26-9-11-7-5-4-6-8-11/h4-8,12-15H,3,9-10H2,1-2H3/t12-,13-,14-,15+/m0/s1
InChIKeyNFJYSRAYRYAFEW-ZQDZILKHSA-N
MW363.37 g/mol
LogP1.13
Rot. Bonds5

About 5-O-benzyl 7-O-ethyl 4-O-methyl (1R,4S,6S,7S)-2-oxa-5-azabicyclo[4.1.0]heptane-4,5,7-tricarboxylate

5-O-benzyl 7-O-ethyl 4-O-methyl (1R,4S,6S,7S)-2-oxa-5-azabicyclo[4.1.0]heptane-4,5,7-tricarboxylate (PubChem CID 68578479) has the molecular formula C18H21NO7 and a molecular weight of 363.37 g/mol. Its IUPAC name is 5-O-benzyl 7-O-ethyl 4-O-methyl (1R,4S,6S,7S)-2-oxa-5-azabicyclo[4.1.0]heptane-4,5,7-tricarboxylate.

Molecular Properties

Compound Name5-O-benzyl 7-O-ethyl 4-O-methyl (1R,4S,6S,7S)-2-oxa-5-azabicyclo[4.1.0]heptane-4,5,7-tricarboxylate
PubChem CID68578479
Molecular FormulaC18H21NO7
Molecular Weight363.37 g/mol
Exact Mass363.13
IUPAC Name5-O-benzyl 7-O-ethyl 4-O-methyl (1R,4S,6S,7S)-2-oxa-5-azabicyclo[4.1.0]heptane-4,5,7-tricarboxylate
SMILESCCOC(=O)[C@@H]1[C@H]2OC[C@@H](C(=O)OC)N(C(=O)OCc3ccccc3)[C@H]21
InChIInChI=1S/C18H21NO7/c1-3-24-17(21)13-14-15(13)25-10-12(16(20)23-2)19(14)18(22)26-9-11-7-5-4-6-8-11/h4-8,12-15H,3,9-10H2,1-2H3/t12-,13-,14-,15+/m0/s1
InChIKeyNFJYSRAYRYAFEW-ZQDZILKHSA-N
XLogP1.13
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.37
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 5-O-benzyl 7-O-ethyl 4-O-methyl (1R,4S,6S,7S)-2-oxa-5-azabicyclo[4.1.0]heptane-4,5,7-tricarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-O-benzyl 7-O-ethyl 4-O-methyl (1R,4S,6S,7S)-2-oxa-5-azabicyclo[4.1.0]heptane-4,5,7-tricarboxylate?
The IUPAC name of 5-O-benzyl 7-O-ethyl 4-O-methyl (1R,4S,6S,7S)-2-oxa-5-azabicyclo[4.1.0]heptane-4,5,7-tricarboxylate (CID 68578479) is 5-O-benzyl 7-O-ethyl 4-O-methyl (1R,4S,6S,7S)-2-oxa-5-azabicyclo[4.1.0]heptane-4,5,7-tricarboxylate.
What is the SMILES notation for 5-O-benzyl 7-O-ethyl 4-O-methyl (1R,4S,6S,7S)-2-oxa-5-azabicyclo[4.1.0]heptane-4,5,7-tricarboxylate?
The canonical SMILES for 5-O-benzyl 7-O-ethyl 4-O-methyl (1R,4S,6S,7S)-2-oxa-5-azabicyclo[4.1.0]heptane-4,5,7-tricarboxylate is CCOC(=O)[C@@H]1[C@H]2OC[C@@H](C(=O)OC)N(C(=O)OCc3ccccc3)[C@H]21.
What is the InChIKey of 5-O-benzyl 7-O-ethyl 4-O-methyl (1R,4S,6S,7S)-2-oxa-5-azabicyclo[4.1.0]heptane-4,5,7-tricarboxylate?
The InChIKey is NFJYSRAYRYAFEW-ZQDZILKHSA-N. The full InChI is InChI=1S/C18H21NO7/c1-3-24-17(21)13-14-15(13)25-10-12(16(20)23-2)19(14)18(22)26-9-11-7-5-4-6-8-11/h4-8,12-15H,3,9-10H2,1-2H3/t12-,13-,14-,15+/m0/s1.
What are the key properties of 5-O-benzyl 7-O-ethyl 4-O-methyl (1R,4S,6S,7S)-2-oxa-5-azabicyclo[4.1.0]heptane-4,5,7-tricarboxylate?
5-O-benzyl 7-O-ethyl 4-O-methyl (1R,4S,6S,7S)-2-oxa-5-azabicyclo[4.1.0]heptane-4,5,7-tricarboxylate has a molecular weight of 363.37 g/mol, XLogP of 1.13, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-benzyl 7-O-ethyl 4-O-methyl (1R,4S,6S,7S)-2-oxa-5-azabicyclo[4.1.0]heptane-4,5,7-tricarboxylate is sourced from PubChem (CID 68578479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).