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

C20H25NO7 — CID 68579018

IUPAC5-O-benzyl 7-O-tert-butyl 4-O-methyl (1R,4S,6S,7S)-2-oxa-5-azabicyclo[4.1.0]heptane-4,5,7-tricarboxylate
SMILESCOC(=O)[C@@H]1CO[C@@H]2[C@@H](C(=O)OC(C)(C)C)[C@@H]2N1C(=O)OCc1ccccc1
InChIInChI=1S/C20H25NO7/c1-20(2,3)28-18(23)14-15-16(14)26-11-13(17(22)25-4)21(15)19(24)27-10-12-8-6-5-7-9-12/h5-9,13-16H,10-11H2,1-4H3/t13-,14-,15-,16+/m0/s1
InChIKeyAORJRGKPKSMPGA-YHUYYLMFSA-N
MW391.42 g/mol
LogP1.91
Rot. Bonds4

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

5-O-benzyl 7-O-tert-butyl 4-O-methyl (1R,4S,6S,7S)-2-oxa-5-azabicyclo[4.1.0]heptane-4,5,7-tricarboxylate (PubChem CID 68579018) has the molecular formula C20H25NO7 and a molecular weight of 391.42 g/mol. Its IUPAC name is 5-O-benzyl 7-O-tert-butyl 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-tert-butyl 4-O-methyl (1R,4S,6S,7S)-2-oxa-5-azabicyclo[4.1.0]heptane-4,5,7-tricarboxylate
PubChem CID68579018
Molecular FormulaC20H25NO7
Molecular Weight391.42 g/mol
Exact Mass391.16
IUPAC Name5-O-benzyl 7-O-tert-butyl 4-O-methyl (1R,4S,6S,7S)-2-oxa-5-azabicyclo[4.1.0]heptane-4,5,7-tricarboxylate
SMILESCOC(=O)[C@@H]1CO[C@@H]2[C@@H](C(=O)OC(C)(C)C)[C@@H]2N1C(=O)OCc1ccccc1
InChIInChI=1S/C20H25NO7/c1-20(2,3)28-18(23)14-15-16(14)26-11-13(17(22)25-4)21(15)19(24)27-10-12-8-6-5-7-9-12/h5-9,13-16H,10-11H2,1-4H3/t13-,14-,15-,16+/m0/s1
InChIKeyAORJRGKPKSMPGA-YHUYYLMFSA-N
XLogP1.91
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.42
LogP ≤ 51.91
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-tert-butyl 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-tert-butyl 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-tert-butyl 4-O-methyl (1R,4S,6S,7S)-2-oxa-5-azabicyclo[4.1.0]heptane-4,5,7-tricarboxylate (CID 68579018) is 5-O-benzyl 7-O-tert-butyl 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-tert-butyl 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-tert-butyl 4-O-methyl (1R,4S,6S,7S)-2-oxa-5-azabicyclo[4.1.0]heptane-4,5,7-tricarboxylate is COC(=O)[C@@H]1CO[C@@H]2[C@@H](C(=O)OC(C)(C)C)[C@@H]2N1C(=O)OCc1ccccc1.
What is the InChIKey of 5-O-benzyl 7-O-tert-butyl 4-O-methyl (1R,4S,6S,7S)-2-oxa-5-azabicyclo[4.1.0]heptane-4,5,7-tricarboxylate?
The InChIKey is AORJRGKPKSMPGA-YHUYYLMFSA-N. The full InChI is InChI=1S/C20H25NO7/c1-20(2,3)28-18(23)14-15-16(14)26-11-13(17(22)25-4)21(15)19(24)27-10-12-8-6-5-7-9-12/h5-9,13-16H,10-11H2,1-4H3/t13-,14-,15-,16+/m0/s1.
What are the key properties of 5-O-benzyl 7-O-tert-butyl 4-O-methyl (1R,4S,6S,7S)-2-oxa-5-azabicyclo[4.1.0]heptane-4,5,7-tricarboxylate?
5-O-benzyl 7-O-tert-butyl 4-O-methyl (1R,4S,6S,7S)-2-oxa-5-azabicyclo[4.1.0]heptane-4,5,7-tricarboxylate has a molecular weight of 391.42 g/mol, XLogP of 1.91, 4 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-tert-butyl 4-O-methyl (1R,4S,6S,7S)-2-oxa-5-azabicyclo[4.1.0]heptane-4,5,7-tricarboxylate is sourced from PubChem (CID 68579018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).