benzhydryl (5S)-4-acetyloxy-3-methyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate

C23H23NO5 — CID 70509313

IUPACbenzhydryl (5S)-4-acetyloxy-3-methyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCC(=O)OC1C(C)C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)C[C@@H]12
InChIInChI=1S/C23H23NO5/c1-14-20(24-18(13-19(24)26)21(14)28-15(2)25)23(27)29-22(16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-12,14,18,20-22H,13H2,1-2H3/t14?,18-,20?,21?/m0/s1
InChIKeyIGYCUJCUZSOJOJ-OJDCCKRXSA-N
MW393.44 g/mol
LogP2.87
Rot. Bonds5

About benzhydryl (5S)-4-acetyloxy-3-methyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate

benzhydryl (5S)-4-acetyloxy-3-methyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 70509313) has the molecular formula C23H23NO5 and a molecular weight of 393.44 g/mol. Its IUPAC name is benzhydryl (5S)-4-acetyloxy-3-methyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

Compound Namebenzhydryl (5S)-4-acetyloxy-3-methyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID70509313
Molecular FormulaC23H23NO5
Molecular Weight393.44 g/mol
Exact Mass393.16
IUPAC Namebenzhydryl (5S)-4-acetyloxy-3-methyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCC(=O)OC1C(C)C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)C[C@@H]12
InChIInChI=1S/C23H23NO5/c1-14-20(24-18(13-19(24)26)21(14)28-15(2)25)23(27)29-22(16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-12,14,18,20-22H,13H2,1-2H3/t14?,18-,20?,21?/m0/s1
InChIKeyIGYCUJCUZSOJOJ-OJDCCKRXSA-N
XLogP2.87
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzhydryl (5S)-4-acetyloxy-3-methyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The IUPAC name of benzhydryl (5S)-4-acetyloxy-3-methyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 70509313) is benzhydryl (5S)-4-acetyloxy-3-methyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate.
What is the SMILES notation for benzhydryl (5S)-4-acetyloxy-3-methyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The canonical SMILES for benzhydryl (5S)-4-acetyloxy-3-methyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate is CC(=O)OC1C(C)C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)C[C@@H]12.
What is the InChIKey of benzhydryl (5S)-4-acetyloxy-3-methyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is IGYCUJCUZSOJOJ-OJDCCKRXSA-N. The full InChI is InChI=1S/C23H23NO5/c1-14-20(24-18(13-19(24)26)21(14)28-15(2)25)23(27)29-22(16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-12,14,18,20-22H,13H2,1-2H3/t14?,18-,20?,21?/m0/s1.
What are the key properties of benzhydryl (5S)-4-acetyloxy-3-methyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate?
benzhydryl (5S)-4-acetyloxy-3-methyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 393.44 g/mol, XLogP of 2.87, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydryl (5S)-4-acetyloxy-3-methyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 70509313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).