8-O-benzyl 2-O-methyl (1R,5R)-3-oxo-8-azabicyclo[3.2.1]oct-6-ene-2,8-dicarboxylate

C17H17NO5 — CID 11381482

IUPAC8-O-benzyl 2-O-methyl (1R,5R)-3-oxo-8-azabicyclo[3.2.1]oct-6-ene-2,8-dicarboxylate
SMILESCOC(=O)C1C(=O)C[C@@H]2C=C[C@H]1N2C(=O)OCc1ccccc1
InChIInChI=1S/C17H17NO5/c1-22-16(20)15-13-8-7-12(9-14(15)19)18(13)17(21)23-10-11-5-3-2-4-6-11/h2-8,12-13,15H,9-10H2,1H3/t12-,13+,15?/m0/s1
InChIKeyIFRWWMPRYNBQKF-IKCIUXDWSA-N
MW315.32 g/mol
LogP1.69
Rot. Bonds3

About 8-O-benzyl 2-O-methyl (1R,5R)-3-oxo-8-azabicyclo[3.2.1]oct-6-ene-2,8-dicarboxylate

8-O-benzyl 2-O-methyl (1R,5R)-3-oxo-8-azabicyclo[3.2.1]oct-6-ene-2,8-dicarboxylate (PubChem CID 11381482) has the molecular formula C17H17NO5 and a molecular weight of 315.32 g/mol. Its IUPAC name is 8-O-benzyl 2-O-methyl (1R,5R)-3-oxo-8-azabicyclo[3.2.1]oct-6-ene-2,8-dicarboxylate.

Molecular Properties

Compound Name8-O-benzyl 2-O-methyl (1R,5R)-3-oxo-8-azabicyclo[3.2.1]oct-6-ene-2,8-dicarboxylate
PubChem CID11381482
Molecular FormulaC17H17NO5
Molecular Weight315.32 g/mol
Exact Mass315.11
IUPAC Name8-O-benzyl 2-O-methyl (1R,5R)-3-oxo-8-azabicyclo[3.2.1]oct-6-ene-2,8-dicarboxylate
SMILESCOC(=O)C1C(=O)C[C@@H]2C=C[C@H]1N2C(=O)OCc1ccccc1
InChIInChI=1S/C17H17NO5/c1-22-16(20)15-13-8-7-12(9-14(15)19)18(13)17(21)23-10-11-5-3-2-4-6-11/h2-8,12-13,15H,9-10H2,1H3/t12-,13+,15?/m0/s1
InChIKeyIFRWWMPRYNBQKF-IKCIUXDWSA-N
XLogP1.69
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.32
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 8-O-benzyl 2-O-methyl (1R,5R)-3-oxo-8-azabicyclo[3.2.1]oct-6-ene-2,8-dicarboxylate with MolForge

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Related Compounds

1-O-benzyl 2-O-methyl 3-oxo-5-(trifluoromethyl)pyrrolidine-1,2-dicarboxylate
CID 162782371
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CID 90082219
benzyl (1R,2S,5R)-3,3-dimethoxy-2-prop-2-enoxy-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate
CID 101458410
1-O-benzyl 2-O-methyl (2R,5R)-5-carbamoylpyrrolidine-1,2-dicarboxylate
CID 57408271
1-O-benzyl 4-O-methyl 3-oxopiperidine-1,4-dicarboxylate
CID 133055769
1-O-benzyl 3-O-methyl 2-oxopiperidine-1,3-dicarboxylate
CID 54081936
2-O-benzyl 11-O-methyl (1S,3S,5R,7R,8R,11S)-5-methyl-2-azatricyclo[5.3.1.03,8]undec-9-ene-2,11-dicarboxylate
CID 11111036
2-O-benzyl 3-O-tert-butyl 2,3-diazabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 22902175
1-O-benzyl 2-O-methyl (2S,5R)-5-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate
CID 15382863
benzyl 3-oxo-6-azabicyclo[3.1.1]heptane-6-carboxylate
CID 146026710
benzyl (5S)-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 91663906
benzyl (2S,3S,5R)-3-hydroxy-2,5-dimethylpyrrolidine-1-carboxylate
CID 59273085

Frequently Asked Questions

What is the IUPAC name of 8-O-benzyl 2-O-methyl (1R,5R)-3-oxo-8-azabicyclo[3.2.1]oct-6-ene-2,8-dicarboxylate?
The IUPAC name of 8-O-benzyl 2-O-methyl (1R,5R)-3-oxo-8-azabicyclo[3.2.1]oct-6-ene-2,8-dicarboxylate (CID 11381482) is 8-O-benzyl 2-O-methyl (1R,5R)-3-oxo-8-azabicyclo[3.2.1]oct-6-ene-2,8-dicarboxylate.
What is the SMILES notation for 8-O-benzyl 2-O-methyl (1R,5R)-3-oxo-8-azabicyclo[3.2.1]oct-6-ene-2,8-dicarboxylate?
The canonical SMILES for 8-O-benzyl 2-O-methyl (1R,5R)-3-oxo-8-azabicyclo[3.2.1]oct-6-ene-2,8-dicarboxylate is COC(=O)C1C(=O)C[C@@H]2C=C[C@H]1N2C(=O)OCc1ccccc1.
What is the InChIKey of 8-O-benzyl 2-O-methyl (1R,5R)-3-oxo-8-azabicyclo[3.2.1]oct-6-ene-2,8-dicarboxylate?
The InChIKey is IFRWWMPRYNBQKF-IKCIUXDWSA-N. The full InChI is InChI=1S/C17H17NO5/c1-22-16(20)15-13-8-7-12(9-14(15)19)18(13)17(21)23-10-11-5-3-2-4-6-11/h2-8,12-13,15H,9-10H2,1H3/t12-,13+,15?/m0/s1.
What are the key properties of 8-O-benzyl 2-O-methyl (1R,5R)-3-oxo-8-azabicyclo[3.2.1]oct-6-ene-2,8-dicarboxylate?
8-O-benzyl 2-O-methyl (1R,5R)-3-oxo-8-azabicyclo[3.2.1]oct-6-ene-2,8-dicarboxylate has a molecular weight of 315.32 g/mol, XLogP of 1.69, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-O-benzyl 2-O-methyl (1R,5R)-3-oxo-8-azabicyclo[3.2.1]oct-6-ene-2,8-dicarboxylate is sourced from PubChem (CID 11381482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).