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

C15H14N2O4 — CID 22812140

IUPAC3-methyl-2-[(1R,5S)-7-oxo-3-phenyl-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]but-2-enoic acid
SMILESCC(C)=C(C(=O)O)N1C(=O)[C@@H]2N=C(c3ccccc3)O[C@@H]21
InChIInChI=1S/C15H14N2O4/c1-8(2)11(15(19)20)17-13(18)10-14(17)21-12(16-10)9-6-4-3-5-7-9/h3-7,10,14H,1-2H3,(H,19,20)/t10-,14-/m0/s1
InChIKeyVSMPXTHOFIAYRP-HZMBPMFUSA-N
MW286.29 g/mol
LogP1.38
Rot. Bonds3

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

3-methyl-2-[(1R,5S)-7-oxo-3-phenyl-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]but-2-enoic acid (PubChem CID 22812140) has the molecular formula C15H14N2O4 and a molecular weight of 286.29 g/mol. Its IUPAC name is 3-methyl-2-[(1R,5S)-7-oxo-3-phenyl-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]but-2-enoic acid.

Molecular Properties

Compound Name3-methyl-2-[(1R,5S)-7-oxo-3-phenyl-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]but-2-enoic acid
PubChem CID22812140
Molecular FormulaC15H14N2O4
Molecular Weight286.29 g/mol
Exact Mass286.10
IUPAC Name3-methyl-2-[(1R,5S)-7-oxo-3-phenyl-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]but-2-enoic acid
SMILESCC(C)=C(C(=O)O)N1C(=O)[C@@H]2N=C(c3ccccc3)O[C@@H]21
InChIInChI=1S/C15H14N2O4/c1-8(2)11(15(19)20)17-13(18)10-14(17)21-12(16-10)9-6-4-3-5-7-9/h3-7,10,14H,1-2H3,(H,19,20)/t10-,14-/m0/s1
InChIKeyVSMPXTHOFIAYRP-HZMBPMFUSA-N
XLogP1.38
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.29
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[(1R,5S)-7-oxo-3-phenyl-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]but-2-enoic acid?
The IUPAC name of 3-methyl-2-[(1R,5S)-7-oxo-3-phenyl-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]but-2-enoic acid (CID 22812140) is 3-methyl-2-[(1R,5S)-7-oxo-3-phenyl-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]but-2-enoic acid.
What is the SMILES notation for 3-methyl-2-[(1R,5S)-7-oxo-3-phenyl-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]but-2-enoic acid?
The canonical SMILES for 3-methyl-2-[(1R,5S)-7-oxo-3-phenyl-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]but-2-enoic acid is CC(C)=C(C(=O)O)N1C(=O)[C@@H]2N=C(c3ccccc3)O[C@@H]21.
What is the InChIKey of 3-methyl-2-[(1R,5S)-7-oxo-3-phenyl-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]but-2-enoic acid?
The InChIKey is VSMPXTHOFIAYRP-HZMBPMFUSA-N. The full InChI is InChI=1S/C15H14N2O4/c1-8(2)11(15(19)20)17-13(18)10-14(17)21-12(16-10)9-6-4-3-5-7-9/h3-7,10,14H,1-2H3,(H,19,20)/t10-,14-/m0/s1.
What are the key properties of 3-methyl-2-[(1R,5S)-7-oxo-3-phenyl-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]but-2-enoic acid?
3-methyl-2-[(1R,5S)-7-oxo-3-phenyl-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]but-2-enoic acid has a molecular weight of 286.29 g/mol, XLogP of 1.38, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[(1R,5S)-7-oxo-3-phenyl-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]but-2-enoic acid is sourced from PubChem (CID 22812140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).