methyl (1S,2R,5S)-6-benzyl-2-hydroxy-7-oxo-6-azabicyclo[3.2.0]hept-3-ene-5-carboxylate;methyl (1R,2S,5R)-6-benzyl-2-hydroxy-7-oxo-6-azabicyclo[3.2.0]hept-3-ene-5-carboxylate

C30H30N2O8 — CID 139193592

IUPACmethyl (1S,2R,5S)-6-benzyl-2-hydroxy-7-oxo-6-azabicyclo[3.2.0]hept-3-ene-5-carboxylate;methyl (1R,2S,5R)-6-benzyl-2-hydroxy-7-oxo-6-azabicyclo[3.2.0]hept-3-ene-5-carboxylate
SMILESCOC(=O)[C@@]12C=C[C@H](O)[C@@H]1C(=O)N2Cc1ccccc1.COC(=O)[C@]12C=C[C@@H](O)[C@H]1C(=O)N2Cc1ccccc1
InChIInChI=1S/2C15H15NO4/c2*1-20-14(19)15-8-7-11(17)12(15)13(18)16(15)9-10-5-3-2-4-6-10/h2*2-8,11-12,17H,9H2,1H3/t2*11-,12+,15+/m10/s1
InChIKeyOBHVWMDOOYVVMB-UAANGFQASA-N
MW546.58 g/mol
LogP0.98
Rot. Bonds6

About methyl (1S,2R,5S)-6-benzyl-2-hydroxy-7-oxo-6-azabicyclo[3.2.0]hept-3-ene-5-carboxylate;methyl (1R,2S,5R)-6-benzyl-2-hydroxy-7-oxo-6-azabicyclo[3.2.0]hept-3-ene-5-carboxylate

methyl (1S,2R,5S)-6-benzyl-2-hydroxy-7-oxo-6-azabicyclo[3.2.0]hept-3-ene-5-carboxylate;methyl (1R,2S,5R)-6-benzyl-2-hydroxy-7-oxo-6-azabicyclo[3.2.0]hept-3-ene-5-carboxylate (PubChem CID 139193592) has the molecular formula C30H30N2O8 and a molecular weight of 546.58 g/mol. Its IUPAC name is methyl (1S,2R,5S)-6-benzyl-2-hydroxy-7-oxo-6-azabicyclo[3.2.0]hept-3-ene-5-carboxylate;methyl (1R,2S,5R)-6-benzyl-2-hydroxy-7-oxo-6-azabicyclo[3.2.0]hept-3-ene-5-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2R,5S)-6-benzyl-2-hydroxy-7-oxo-6-azabicyclo[3.2.0]hept-3-ene-5-carboxylate;methyl (1R,2S,5R)-6-benzyl-2-hydroxy-7-oxo-6-azabicyclo[3.2.0]hept-3-ene-5-carboxylate
PubChem CID139193592
Molecular FormulaC30H30N2O8
Molecular Weight546.58 g/mol
Exact Mass546.20
IUPAC Namemethyl (1S,2R,5S)-6-benzyl-2-hydroxy-7-oxo-6-azabicyclo[3.2.0]hept-3-ene-5-carboxylate;methyl (1R,2S,5R)-6-benzyl-2-hydroxy-7-oxo-6-azabicyclo[3.2.0]hept-3-ene-5-carboxylate
SMILESCOC(=O)[C@@]12C=C[C@H](O)[C@@H]1C(=O)N2Cc1ccccc1.COC(=O)[C@]12C=C[C@@H](O)[C@H]1C(=O)N2Cc1ccccc1
InChIInChI=1S/2C15H15NO4/c2*1-20-14(19)15-8-7-11(17)12(15)13(18)16(15)9-10-5-3-2-4-6-10/h2*2-8,11-12,17H,9H2,1H3/t2*11-,12+,15+/m10/s1
InChIKeyOBHVWMDOOYVVMB-UAANGFQASA-N
XLogP0.98
TPSA133.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.58
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl (1S,2R,5S)-6-benzyl-2-hydroxy-7-oxo-6-azabicyclo[3.2.0]hept-3-ene-5-carboxylate;methyl (1R,2S,5R)-6-benzyl-2-hydroxy-7-oxo-6-azabicyclo[3.2.0]hept-3-ene-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S,3S)-1-benzhydryl-3-[(1R)-1-hydroxyethyl]-4-oxoazetidine-2-carboxylic acid
CID 134835197
tert-butyl (2S,3S)-1-benzhydryl-3-[(1R)-1-hydroxyethyl]-4-oxoazetidine-2-carboxylate
CID 11349547
tert-butyl (2S,3S)-1-[hydroxy(diphenyl)methyl]-3-[(1R)-1-hydroxyethyl]-4-oxoazetidine-2-carboxylate
CID 11395396
tert-butyl (2R,3S)-1-benzhydryl-3-[(1R)-1-hydroxyethyl]-4-oxoazetidine-2-carboxylate
CID 101246152
Butyl 3-(1-hydroxyethyl)-4-oxo-1-(1-phenylethyl)azetidine-2-carboxylate
CID 102475587
methyl (1S,2R,5S)-6-benzyl-2-hydroxy-7-oxo-6-azabicyclo[3.2.0]hept-3-ene-5-carboxylate
CID 139193593
methyl (1R,2S,5R)-6-benzyl-2-hydroxy-7-oxo-6-azabicyclo[3.2.0]hept-3-ene-5-carboxylate
CID 139193594

Frequently Asked Questions

What is the IUPAC name of methyl (1S,2R,5S)-6-benzyl-2-hydroxy-7-oxo-6-azabicyclo[3.2.0]hept-3-ene-5-carboxylate;methyl (1R,2S,5R)-6-benzyl-2-hydroxy-7-oxo-6-azabicyclo[3.2.0]hept-3-ene-5-carboxylate?
The IUPAC name of methyl (1S,2R,5S)-6-benzyl-2-hydroxy-7-oxo-6-azabicyclo[3.2.0]hept-3-ene-5-carboxylate;methyl (1R,2S,5R)-6-benzyl-2-hydroxy-7-oxo-6-azabicyclo[3.2.0]hept-3-ene-5-carboxylate (CID 139193592) is methyl (1S,2R,5S)-6-benzyl-2-hydroxy-7-oxo-6-azabicyclo[3.2.0]hept-3-ene-5-carboxylate;methyl (1R,2S,5R)-6-benzyl-2-hydroxy-7-oxo-6-azabicyclo[3.2.0]hept-3-ene-5-carboxylate.
What is the SMILES notation for methyl (1S,2R,5S)-6-benzyl-2-hydroxy-7-oxo-6-azabicyclo[3.2.0]hept-3-ene-5-carboxylate;methyl (1R,2S,5R)-6-benzyl-2-hydroxy-7-oxo-6-azabicyclo[3.2.0]hept-3-ene-5-carboxylate?
The canonical SMILES for methyl (1S,2R,5S)-6-benzyl-2-hydroxy-7-oxo-6-azabicyclo[3.2.0]hept-3-ene-5-carboxylate;methyl (1R,2S,5R)-6-benzyl-2-hydroxy-7-oxo-6-azabicyclo[3.2.0]hept-3-ene-5-carboxylate is COC(=O)[C@@]12C=C[C@H](O)[C@@H]1C(=O)N2Cc1ccccc1.COC(=O)[C@]12C=C[C@@H](O)[C@H]1C(=O)N2Cc1ccccc1.
What is the InChIKey of methyl (1S,2R,5S)-6-benzyl-2-hydroxy-7-oxo-6-azabicyclo[3.2.0]hept-3-ene-5-carboxylate;methyl (1R,2S,5R)-6-benzyl-2-hydroxy-7-oxo-6-azabicyclo[3.2.0]hept-3-ene-5-carboxylate?
The InChIKey is OBHVWMDOOYVVMB-UAANGFQASA-N. The full InChI is InChI=1S/2C15H15NO4/c2*1-20-14(19)15-8-7-11(17)12(15)13(18)16(15)9-10-5-3-2-4-6-10/h2*2-8,11-12,17H,9H2,1H3/t2*11-,12+,15+/m10/s1.
What are the key properties of methyl (1S,2R,5S)-6-benzyl-2-hydroxy-7-oxo-6-azabicyclo[3.2.0]hept-3-ene-5-carboxylate;methyl (1R,2S,5R)-6-benzyl-2-hydroxy-7-oxo-6-azabicyclo[3.2.0]hept-3-ene-5-carboxylate?
methyl (1S,2R,5S)-6-benzyl-2-hydroxy-7-oxo-6-azabicyclo[3.2.0]hept-3-ene-5-carboxylate;methyl (1R,2S,5R)-6-benzyl-2-hydroxy-7-oxo-6-azabicyclo[3.2.0]hept-3-ene-5-carboxylate has a molecular weight of 546.58 g/mol, XLogP of 0.98, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2R,5S)-6-benzyl-2-hydroxy-7-oxo-6-azabicyclo[3.2.0]hept-3-ene-5-carboxylate;methyl (1R,2S,5R)-6-benzyl-2-hydroxy-7-oxo-6-azabicyclo[3.2.0]hept-3-ene-5-carboxylate is sourced from PubChem (CID 139193592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).