benzhydryl 3-(chloromethyl)-3,4-dihydroxy-2-(7-oxo-3-phenyl-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl)butanoate

C28H25ClN2O6 — CID 131667601

About benzhydryl 3-(chloromethyl)-3,4-dihydroxy-2-(7-oxo-3-phenyl-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl)butanoate

benzhydryl 3-(chloromethyl)-3,4-dihydroxy-2-(7-oxo-3-phenyl-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl)butanoate (PubChem CID 131667601) has the molecular formula C28H25ClN2O6 and a molecular weight of 520.97 g/mol. Its IUPAC name is benzhydryl 3-(chloromethyl)-3,4-dihydroxy-2-(7-oxo-3-phenyl-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl)butanoate.

Molecular Properties

• Compound Name: benzhydryl 3-(chloromethyl)-3,4-dihydroxy-2-(7-oxo-3-phenyl-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl)butanoate
• PubChem CID: 131667601
• Molecular Formula: C28H25ClN2O6
• Molecular Weight: 520.97 g/mol
• Exact Mass: 520.14
• IUPAC Name: benzhydryl 3-(chloromethyl)-3,4-dihydroxy-2-(7-oxo-3-phenyl-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl)butanoate
• SMILES: O=C(OC(c1ccccc1)c1ccccc1)C(N1C(=O)C2N=C(c3ccccc3)OC21)C(O)(CO)CCl
• InChI: InChI=1S/C28H25ClN2O6/c29-16-28(35,17-32)23(31-25(33)21-26(31)37-24(30-21)20-14-8-3-9-15-20)27(34)36-22(18-10-4-1-5-11-18)19-12-6-2-7-13-19/h1-15,21-23,26,32,35H,16-17H2
• InChIKey: SUVJZPSWADVSLN-UHFFFAOYSA-N
• XLogP: 2.66
• TPSA: 108.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.97
LogP ≤ 5	2.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzhydryl 3-(chloromethyl)-3,4-dihydroxy-2-(7-oxo-3-phenyl-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl)butanoate?

The IUPAC name of benzhydryl 3-(chloromethyl)-3,4-dihydroxy-2-(7-oxo-3-phenyl-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl)butanoate (CID 131667601) is benzhydryl 3-(chloromethyl)-3,4-dihydroxy-2-(7-oxo-3-phenyl-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl)butanoate.

What is the SMILES notation for benzhydryl 3-(chloromethyl)-3,4-dihydroxy-2-(7-oxo-3-phenyl-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl)butanoate?

The canonical SMILES for benzhydryl 3-(chloromethyl)-3,4-dihydroxy-2-(7-oxo-3-phenyl-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl)butanoate is O=C(OC(c1ccccc1)c1ccccc1)C(N1C(=O)C2N=C(c3ccccc3)OC21)C(O)(CO)CCl.

What is the InChIKey of benzhydryl 3-(chloromethyl)-3,4-dihydroxy-2-(7-oxo-3-phenyl-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl)butanoate?

The InChIKey is SUVJZPSWADVSLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClN2O6/c29-16-28(35,17-32)23(31-25(33)21-26(31)37-24(30-21)20-14-8-3-9-15-20)27(34)36-22(18-10-4-1-5-11-18)19-12-6-2-7-13-19/h1-15,21-23,26,32,35H,16-17H2.

What are the key properties of benzhydryl 3-(chloromethyl)-3,4-dihydroxy-2-(7-oxo-3-phenyl-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl)butanoate?

benzhydryl 3-(chloromethyl)-3,4-dihydroxy-2-(7-oxo-3-phenyl-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl)butanoate has a molecular weight of 520.97 g/mol, XLogP of 2.66, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl 3-(chloromethyl)-3,4-dihydroxy-2-(7-oxo-3-phenyl-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl)butanoate is sourced from PubChem (CID 131667601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).