ethyl (2S,4R)-4-benzoyl-2-hydroxy-2-phenyl-1,7-diazabicyclo[4.1.0]hept-5-ene-5-carboxylate

C21H20N2O4 — CID 124923893

IUPACethyl (2S,4R)-4-benzoyl-2-hydroxy-2-phenyl-1,7-diazabicyclo[4.1.0]hept-5-ene-5-carboxylate
SMILESCCOC(=O)C1=C2NN2[C@@](O)(c2ccccc2)C[C@H]1C(=O)c1ccccc1
InChIInChI=1S/C21H20N2O4/c1-2-27-20(25)17-16(18(24)14-9-5-3-6-10-14)13-21(26,23-19(17)22-23)15-11-7-4-8-12-15/h3-12,16,22,26H,2,13H2,1H3/t16-,21+,23?/m1/s1
InChIKeyOMXDMONIZVZCRQ-FJEIIGRJSA-N
MW364.40 g/mol
LogP2.33
Rot. Bonds5

About ethyl (2S,4R)-4-benzoyl-2-hydroxy-2-phenyl-1,7-diazabicyclo[4.1.0]hept-5-ene-5-carboxylate

ethyl (2S,4R)-4-benzoyl-2-hydroxy-2-phenyl-1,7-diazabicyclo[4.1.0]hept-5-ene-5-carboxylate (PubChem CID 124923893) has the molecular formula C21H20N2O4 and a molecular weight of 364.40 g/mol. Its IUPAC name is ethyl (2S,4R)-4-benzoyl-2-hydroxy-2-phenyl-1,7-diazabicyclo[4.1.0]hept-5-ene-5-carboxylate.

Molecular Properties

Compound Nameethyl (2S,4R)-4-benzoyl-2-hydroxy-2-phenyl-1,7-diazabicyclo[4.1.0]hept-5-ene-5-carboxylate
PubChem CID124923893
Molecular FormulaC21H20N2O4
Molecular Weight364.40 g/mol
Exact Mass364.14
IUPAC Nameethyl (2S,4R)-4-benzoyl-2-hydroxy-2-phenyl-1,7-diazabicyclo[4.1.0]hept-5-ene-5-carboxylate
SMILESCCOC(=O)C1=C2NN2[C@@](O)(c2ccccc2)C[C@H]1C(=O)c1ccccc1
InChIInChI=1S/C21H20N2O4/c1-2-27-20(25)17-16(18(24)14-9-5-3-6-10-14)13-21(26,23-19(17)22-23)15-11-7-4-8-12-15/h3-12,16,22,26H,2,13H2,1H3/t16-,21+,23?/m1/s1
InChIKeyOMXDMONIZVZCRQ-FJEIIGRJSA-N
XLogP2.33
TPSA88.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S,4R)-4-benzoyl-2-hydroxy-2-phenyl-1,7-diazabicyclo[4.1.0]hept-5-ene-5-carboxylate?
The IUPAC name of ethyl (2S,4R)-4-benzoyl-2-hydroxy-2-phenyl-1,7-diazabicyclo[4.1.0]hept-5-ene-5-carboxylate (CID 124923893) is ethyl (2S,4R)-4-benzoyl-2-hydroxy-2-phenyl-1,7-diazabicyclo[4.1.0]hept-5-ene-5-carboxylate.
What is the SMILES notation for ethyl (2S,4R)-4-benzoyl-2-hydroxy-2-phenyl-1,7-diazabicyclo[4.1.0]hept-5-ene-5-carboxylate?
The canonical SMILES for ethyl (2S,4R)-4-benzoyl-2-hydroxy-2-phenyl-1,7-diazabicyclo[4.1.0]hept-5-ene-5-carboxylate is CCOC(=O)C1=C2NN2[C@@](O)(c2ccccc2)C[C@H]1C(=O)c1ccccc1.
What is the InChIKey of ethyl (2S,4R)-4-benzoyl-2-hydroxy-2-phenyl-1,7-diazabicyclo[4.1.0]hept-5-ene-5-carboxylate?
The InChIKey is OMXDMONIZVZCRQ-FJEIIGRJSA-N. The full InChI is InChI=1S/C21H20N2O4/c1-2-27-20(25)17-16(18(24)14-9-5-3-6-10-14)13-21(26,23-19(17)22-23)15-11-7-4-8-12-15/h3-12,16,22,26H,2,13H2,1H3/t16-,21+,23?/m1/s1.
What are the key properties of ethyl (2S,4R)-4-benzoyl-2-hydroxy-2-phenyl-1,7-diazabicyclo[4.1.0]hept-5-ene-5-carboxylate?
ethyl (2S,4R)-4-benzoyl-2-hydroxy-2-phenyl-1,7-diazabicyclo[4.1.0]hept-5-ene-5-carboxylate has a molecular weight of 364.40 g/mol, XLogP of 2.33, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,4R)-4-benzoyl-2-hydroxy-2-phenyl-1,7-diazabicyclo[4.1.0]hept-5-ene-5-carboxylate is sourced from PubChem (CID 124923893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).