benzyl (3E,5R)-3-(5-methyl-2-oxooxolan-3-ylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate

C18H17NO6 — CID 70663093

IUPACbenzyl (3E,5R)-3-(5-methyl-2-oxooxolan-3-ylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCC1C/C(=C2\O[C@@H]3CC(=O)N3C2C(=O)OCc2ccccc2)C(=O)O1
InChIInChI=1S/C18H17NO6/c1-10-7-12(17(21)24-10)16-15(19-13(20)8-14(19)25-16)18(22)23-9-11-5-3-2-4-6-11/h2-6,10,14-15H,7-9H2,1H3/b16-12+/t10?,14-,15?/m1/s1
InChIKeyDVLLKFBRONEGAN-HBEDQSHMSA-N
MW343.34 g/mol
LogP1.28
Rot. Bonds3

About benzyl (3E,5R)-3-(5-methyl-2-oxooxolan-3-ylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate

benzyl (3E,5R)-3-(5-methyl-2-oxooxolan-3-ylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 70663093) has the molecular formula C18H17NO6 and a molecular weight of 343.34 g/mol. Its IUPAC name is benzyl (3E,5R)-3-(5-methyl-2-oxooxolan-3-ylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

Compound Namebenzyl (3E,5R)-3-(5-methyl-2-oxooxolan-3-ylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID70663093
Molecular FormulaC18H17NO6
Molecular Weight343.34 g/mol
Exact Mass343.11
IUPAC Namebenzyl (3E,5R)-3-(5-methyl-2-oxooxolan-3-ylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCC1C/C(=C2\O[C@@H]3CC(=O)N3C2C(=O)OCc2ccccc2)C(=O)O1
InChIInChI=1S/C18H17NO6/c1-10-7-12(17(21)24-10)16-15(19-13(20)8-14(19)25-16)18(22)23-9-11-5-3-2-4-6-11/h2-6,10,14-15H,7-9H2,1H3/b16-12+/t10?,14-,15?/m1/s1
InChIKeyDVLLKFBRONEGAN-HBEDQSHMSA-N
XLogP1.28
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.34
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 benzyl (3E,5R)-3-(5-methyl-2-oxooxolan-3-ylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The IUPAC name of benzyl (3E,5R)-3-(5-methyl-2-oxooxolan-3-ylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 70663093) is benzyl (3E,5R)-3-(5-methyl-2-oxooxolan-3-ylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate.
What is the SMILES notation for benzyl (3E,5R)-3-(5-methyl-2-oxooxolan-3-ylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The canonical SMILES for benzyl (3E,5R)-3-(5-methyl-2-oxooxolan-3-ylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate is CC1C/C(=C2\O[C@@H]3CC(=O)N3C2C(=O)OCc2ccccc2)C(=O)O1.
What is the InChIKey of benzyl (3E,5R)-3-(5-methyl-2-oxooxolan-3-ylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is DVLLKFBRONEGAN-HBEDQSHMSA-N. The full InChI is InChI=1S/C18H17NO6/c1-10-7-12(17(21)24-10)16-15(19-13(20)8-14(19)25-16)18(22)23-9-11-5-3-2-4-6-11/h2-6,10,14-15H,7-9H2,1H3/b16-12+/t10?,14-,15?/m1/s1.
What are the key properties of benzyl (3E,5R)-3-(5-methyl-2-oxooxolan-3-ylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate?
benzyl (3E,5R)-3-(5-methyl-2-oxooxolan-3-ylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 343.34 g/mol, XLogP of 1.28, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3E,5R)-3-(5-methyl-2-oxooxolan-3-ylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 70663093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).