5-O-benzyl 7-O-tert-butyl 4-O-methyl (1R,3R,4S,6S,7S)-3-methyl-2-oxa-5-azabicyclo[4.1.0]heptane-4,5,7-tricarboxylate

C21H27NO7 — CID 68577320

IUPAC5-O-benzyl 7-O-tert-butyl 4-O-methyl (1R,3R,4S,6S,7S)-3-methyl-2-oxa-5-azabicyclo[4.1.0]heptane-4,5,7-tricarboxylate
SMILESCOC(=O)[C@@H]1[C@@H](C)O[C@@H]2[C@@H](C(=O)OC(C)(C)C)[C@@H]2N1C(=O)OCc1ccccc1
InChIInChI=1S/C21H27NO7/c1-12-15(19(24)26-5)22(20(25)27-11-13-9-7-6-8-10-13)16-14(17(16)28-12)18(23)29-21(2,3)4/h6-10,12,14-17H,11H2,1-5H3/t12-,14+,15+,16+,17-/m1/s1
InChIKeyACMSPFIBJMZZGA-YYESSZKYSA-N
MW405.45 g/mol
LogP2.29
Rot. Bonds4

About 5-O-benzyl 7-O-tert-butyl 4-O-methyl (1R,3R,4S,6S,7S)-3-methyl-2-oxa-5-azabicyclo[4.1.0]heptane-4,5,7-tricarboxylate

5-O-benzyl 7-O-tert-butyl 4-O-methyl (1R,3R,4S,6S,7S)-3-methyl-2-oxa-5-azabicyclo[4.1.0]heptane-4,5,7-tricarboxylate (PubChem CID 68577320) has the molecular formula C21H27NO7 and a molecular weight of 405.45 g/mol. Its IUPAC name is 5-O-benzyl 7-O-tert-butyl 4-O-methyl (1R,3R,4S,6S,7S)-3-methyl-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,3R,4S,6S,7S)-3-methyl-2-oxa-5-azabicyclo[4.1.0]heptane-4,5,7-tricarboxylate
PubChem CID68577320
Molecular FormulaC21H27NO7
Molecular Weight405.45 g/mol
Exact Mass405.18
IUPAC Name5-O-benzyl 7-O-tert-butyl 4-O-methyl (1R,3R,4S,6S,7S)-3-methyl-2-oxa-5-azabicyclo[4.1.0]heptane-4,5,7-tricarboxylate
SMILESCOC(=O)[C@@H]1[C@@H](C)O[C@@H]2[C@@H](C(=O)OC(C)(C)C)[C@@H]2N1C(=O)OCc1ccccc1
InChIInChI=1S/C21H27NO7/c1-12-15(19(24)26-5)22(20(25)27-11-13-9-7-6-8-10-13)16-14(17(16)28-12)18(23)29-21(2,3)4/h6-10,12,14-17H,11H2,1-5H3/t12-,14+,15+,16+,17-/m1/s1
InChIKeyACMSPFIBJMZZGA-YYESSZKYSA-N
XLogP2.29
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 52.29
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,3R,4S,6S,7S)-3-methyl-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,3R,4S,6S,7S)-3-methyl-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,3R,4S,6S,7S)-3-methyl-2-oxa-5-azabicyclo[4.1.0]heptane-4,5,7-tricarboxylate (CID 68577320) is 5-O-benzyl 7-O-tert-butyl 4-O-methyl (1R,3R,4S,6S,7S)-3-methyl-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,3R,4S,6S,7S)-3-methyl-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,3R,4S,6S,7S)-3-methyl-2-oxa-5-azabicyclo[4.1.0]heptane-4,5,7-tricarboxylate is COC(=O)[C@@H]1[C@@H](C)O[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,3R,4S,6S,7S)-3-methyl-2-oxa-5-azabicyclo[4.1.0]heptane-4,5,7-tricarboxylate?
The InChIKey is ACMSPFIBJMZZGA-YYESSZKYSA-N. The full InChI is InChI=1S/C21H27NO7/c1-12-15(19(24)26-5)22(20(25)27-11-13-9-7-6-8-10-13)16-14(17(16)28-12)18(23)29-21(2,3)4/h6-10,12,14-17H,11H2,1-5H3/t12-,14+,15+,16+,17-/m1/s1.
What are the key properties of 5-O-benzyl 7-O-tert-butyl 4-O-methyl (1R,3R,4S,6S,7S)-3-methyl-2-oxa-5-azabicyclo[4.1.0]heptane-4,5,7-tricarboxylate?
5-O-benzyl 7-O-tert-butyl 4-O-methyl (1R,3R,4S,6S,7S)-3-methyl-2-oxa-5-azabicyclo[4.1.0]heptane-4,5,7-tricarboxylate has a molecular weight of 405.45 g/mol, XLogP of 2.29, 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,3R,4S,6S,7S)-3-methyl-2-oxa-5-azabicyclo[4.1.0]heptane-4,5,7-tricarboxylate is sourced from PubChem (CID 68577320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).