benzyl 6-(1-acetyloxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C18H19NO5 — CID 12905414

IUPACbenzyl 6-(1-acetyloxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESCC(=O)OC(C)C1C(=O)N2C(C(=O)OCc3ccccc3)=CCC12
InChIInChI=1S/C18H19NO5/c1-11(24-12(2)20)16-14-8-9-15(19(14)17(16)21)18(22)23-10-13-6-4-3-5-7-13/h3-7,9,11,14,16H,8,10H2,1-2H3
InChIKeyVTRDVMWOCVPXEB-UHFFFAOYSA-N
MW329.35 g/mol
LogP1.80
Rot. Bonds5

About benzyl 6-(1-acetyloxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

benzyl 6-(1-acetyloxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 12905414) has the molecular formula C18H19NO5 and a molecular weight of 329.35 g/mol. Its IUPAC name is benzyl 6-(1-acetyloxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

Compound Namebenzyl 6-(1-acetyloxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
PubChem CID12905414
Molecular FormulaC18H19NO5
Molecular Weight329.35 g/mol
Exact Mass329.13
IUPAC Namebenzyl 6-(1-acetyloxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESCC(=O)OC(C)C1C(=O)N2C(C(=O)OCc3ccccc3)=CCC12
InChIInChI=1S/C18H19NO5/c1-11(24-12(2)20)16-14-8-9-15(19(14)17(16)21)18(22)23-10-13-6-4-3-5-7-13/h3-7,9,11,14,16H,8,10H2,1-2H3
InChIKeyVTRDVMWOCVPXEB-UHFFFAOYSA-N
XLogP1.80
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.35
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzyl 6-(1-acetyloxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The IUPAC name of benzyl 6-(1-acetyloxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 12905414) is benzyl 6-(1-acetyloxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.
What is the SMILES notation for benzyl 6-(1-acetyloxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The canonical SMILES for benzyl 6-(1-acetyloxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is CC(=O)OC(C)C1C(=O)N2C(C(=O)OCc3ccccc3)=CCC12.
What is the InChIKey of benzyl 6-(1-acetyloxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The InChIKey is VTRDVMWOCVPXEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO5/c1-11(24-12(2)20)16-14-8-9-15(19(14)17(16)21)18(22)23-10-13-6-4-3-5-7-13/h3-7,9,11,14,16H,8,10H2,1-2H3.
What are the key properties of benzyl 6-(1-acetyloxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
benzyl 6-(1-acetyloxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 329.35 g/mol, XLogP of 1.80, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 6-(1-acetyloxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 12905414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).