methyl 6-(3-methyl-1-oxo-1-phenylmethoxybut-2-en-2-yl)-7-oxo-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-ene-3-carboxylate

C18H18N2O6 — CID 13019670

IUPACmethyl 6-(3-methyl-1-oxo-1-phenylmethoxybut-2-en-2-yl)-7-oxo-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-ene-3-carboxylate
SMILESCOC(=O)C1=NC2C(=O)N(C(C(=O)OCc3ccccc3)=C(C)C)C2O1
InChIInChI=1S/C18H18N2O6/c1-10(2)13(17(22)25-9-11-7-5-4-6-8-11)20-15(21)12-16(20)26-14(19-12)18(23)24-3/h4-8,12,16H,9H2,1-3H3
InChIKeyCORXHHQKQSWWGR-UHFFFAOYSA-N
MW358.35 g/mol
LogP1.16
Rot. Bonds5

About methyl 6-(3-methyl-1-oxo-1-phenylmethoxybut-2-en-2-yl)-7-oxo-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-ene-3-carboxylate

methyl 6-(3-methyl-1-oxo-1-phenylmethoxybut-2-en-2-yl)-7-oxo-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-ene-3-carboxylate (PubChem CID 13019670) has the molecular formula C18H18N2O6 and a molecular weight of 358.35 g/mol. Its IUPAC name is methyl 6-(3-methyl-1-oxo-1-phenylmethoxybut-2-en-2-yl)-7-oxo-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-ene-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-(3-methyl-1-oxo-1-phenylmethoxybut-2-en-2-yl)-7-oxo-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-ene-3-carboxylate
PubChem CID13019670
Molecular FormulaC18H18N2O6
Molecular Weight358.35 g/mol
Exact Mass358.12
IUPAC Namemethyl 6-(3-methyl-1-oxo-1-phenylmethoxybut-2-en-2-yl)-7-oxo-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-ene-3-carboxylate
SMILESCOC(=O)C1=NC2C(=O)N(C(C(=O)OCc3ccccc3)=C(C)C)C2O1
InChIInChI=1S/C18H18N2O6/c1-10(2)13(17(22)25-9-11-7-5-4-6-8-11)20-15(21)12-16(20)26-14(19-12)18(23)24-3/h4-8,12,16H,9H2,1-3H3
InChIKeyCORXHHQKQSWWGR-UHFFFAOYSA-N
XLogP1.16
TPSA94.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.35
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 6-(3-methyl-1-oxo-1-phenylmethoxybut-2-en-2-yl)-7-oxo-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-ene-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 6-(3-methyl-1-oxo-1-phenylmethoxybut-2-en-2-yl)-7-oxo-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-ene-3-carboxylate?
The IUPAC name of methyl 6-(3-methyl-1-oxo-1-phenylmethoxybut-2-en-2-yl)-7-oxo-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-ene-3-carboxylate (CID 13019670) is methyl 6-(3-methyl-1-oxo-1-phenylmethoxybut-2-en-2-yl)-7-oxo-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-ene-3-carboxylate.
What is the SMILES notation for methyl 6-(3-methyl-1-oxo-1-phenylmethoxybut-2-en-2-yl)-7-oxo-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-ene-3-carboxylate?
The canonical SMILES for methyl 6-(3-methyl-1-oxo-1-phenylmethoxybut-2-en-2-yl)-7-oxo-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-ene-3-carboxylate is COC(=O)C1=NC2C(=O)N(C(C(=O)OCc3ccccc3)=C(C)C)C2O1.
What is the InChIKey of methyl 6-(3-methyl-1-oxo-1-phenylmethoxybut-2-en-2-yl)-7-oxo-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-ene-3-carboxylate?
The InChIKey is CORXHHQKQSWWGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O6/c1-10(2)13(17(22)25-9-11-7-5-4-6-8-11)20-15(21)12-16(20)26-14(19-12)18(23)24-3/h4-8,12,16H,9H2,1-3H3.
What are the key properties of methyl 6-(3-methyl-1-oxo-1-phenylmethoxybut-2-en-2-yl)-7-oxo-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-ene-3-carboxylate?
methyl 6-(3-methyl-1-oxo-1-phenylmethoxybut-2-en-2-yl)-7-oxo-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-ene-3-carboxylate has a molecular weight of 358.35 g/mol, XLogP of 1.16, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(3-methyl-1-oxo-1-phenylmethoxybut-2-en-2-yl)-7-oxo-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-ene-3-carboxylate is sourced from PubChem (CID 13019670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).