[(1R,5S)-7-oxo-3-phenyl-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl] 3-(chloromethyl)but-3-enoate

C15H13ClN2O4 — CID 22812128

IUPAC[(1R,5S)-7-oxo-3-phenyl-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl] 3-(chloromethyl)but-3-enoate
SMILESC=C(CCl)CC(=O)ON1C(=O)[C@@H]2N=C(c3ccccc3)O[C@@H]21
InChIInChI=1S/C15H13ClN2O4/c1-9(8-16)7-11(19)22-18-14(20)12-15(18)21-13(17-12)10-5-3-2-4-6-10/h2-6,12,15H,1,7-8H2/t12-,15-/m0/s1
InChIKeyRVHOCAZFGRJYEL-WFASDCNBSA-N
MW320.73 g/mol
LogP1.64
Rot. Bonds5

About [(1R,5S)-7-oxo-3-phenyl-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl] 3-(chloromethyl)but-3-enoate

[(1R,5S)-7-oxo-3-phenyl-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl] 3-(chloromethyl)but-3-enoate (PubChem CID 22812128) has the molecular formula C15H13ClN2O4 and a molecular weight of 320.73 g/mol. Its IUPAC name is [(1R,5S)-7-oxo-3-phenyl-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl] 3-(chloromethyl)but-3-enoate.

Molecular Properties

Compound Name[(1R,5S)-7-oxo-3-phenyl-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl] 3-(chloromethyl)but-3-enoate
PubChem CID22812128
Molecular FormulaC15H13ClN2O4
Molecular Weight320.73 g/mol
Exact Mass320.06
IUPAC Name[(1R,5S)-7-oxo-3-phenyl-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl] 3-(chloromethyl)but-3-enoate
SMILESC=C(CCl)CC(=O)ON1C(=O)[C@@H]2N=C(c3ccccc3)O[C@@H]21
InChIInChI=1S/C15H13ClN2O4/c1-9(8-16)7-11(19)22-18-14(20)12-15(18)21-13(17-12)10-5-3-2-4-6-10/h2-6,12,15H,1,7-8H2/t12-,15-/m0/s1
InChIKeyRVHOCAZFGRJYEL-WFASDCNBSA-N
XLogP1.64
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.73
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1R,5S)-7-oxo-3-phenyl-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl] 3-(chloromethyl)but-3-enoate?
The IUPAC name of [(1R,5S)-7-oxo-3-phenyl-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl] 3-(chloromethyl)but-3-enoate (CID 22812128) is [(1R,5S)-7-oxo-3-phenyl-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl] 3-(chloromethyl)but-3-enoate.
What is the SMILES notation for [(1R,5S)-7-oxo-3-phenyl-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl] 3-(chloromethyl)but-3-enoate?
The canonical SMILES for [(1R,5S)-7-oxo-3-phenyl-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl] 3-(chloromethyl)but-3-enoate is C=C(CCl)CC(=O)ON1C(=O)[C@@H]2N=C(c3ccccc3)O[C@@H]21.
What is the InChIKey of [(1R,5S)-7-oxo-3-phenyl-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl] 3-(chloromethyl)but-3-enoate?
The InChIKey is RVHOCAZFGRJYEL-WFASDCNBSA-N. The full InChI is InChI=1S/C15H13ClN2O4/c1-9(8-16)7-11(19)22-18-14(20)12-15(18)21-13(17-12)10-5-3-2-4-6-10/h2-6,12,15H,1,7-8H2/t12-,15-/m0/s1.
What are the key properties of [(1R,5S)-7-oxo-3-phenyl-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl] 3-(chloromethyl)but-3-enoate?
[(1R,5S)-7-oxo-3-phenyl-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl] 3-(chloromethyl)but-3-enoate has a molecular weight of 320.73 g/mol, XLogP of 1.64, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5S)-7-oxo-3-phenyl-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl] 3-(chloromethyl)but-3-enoate is sourced from PubChem (CID 22812128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).