benzyl (3E,5R)-7-oxo-3-(2-oxoethylidene)-2-prop-2-enyl-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate

C18H17NO5 — CID 88879666

IUPACbenzyl (3E,5R)-7-oxo-3-(2-oxoethylidene)-2-prop-2-enyl-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESC=CCC1(C(=O)OCc2ccccc2)/C(=C\C=O)O[C@@H]2CC(=O)N21
InChIInChI=1S/C18H17NO5/c1-2-9-18(17(22)23-12-13-6-4-3-5-7-13)14(8-10-20)24-16-11-15(21)19(16)18/h2-8,10,16H,1,9,11-12H2/b14-8+/t16-,18?/m1/s1
InChIKeySPTMQRZXEWVYFQ-LGJWTYRLSA-N
MW327.34 g/mol
LogP1.72
Rot. Bonds6

About benzyl (3E,5R)-7-oxo-3-(2-oxoethylidene)-2-prop-2-enyl-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate

benzyl (3E,5R)-7-oxo-3-(2-oxoethylidene)-2-prop-2-enyl-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 88879666) has the molecular formula C18H17NO5 and a molecular weight of 327.34 g/mol. Its IUPAC name is benzyl (3E,5R)-7-oxo-3-(2-oxoethylidene)-2-prop-2-enyl-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

Compound Namebenzyl (3E,5R)-7-oxo-3-(2-oxoethylidene)-2-prop-2-enyl-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID88879666
Molecular FormulaC18H17NO5
Molecular Weight327.34 g/mol
Exact Mass327.11
IUPAC Namebenzyl (3E,5R)-7-oxo-3-(2-oxoethylidene)-2-prop-2-enyl-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESC=CCC1(C(=O)OCc2ccccc2)/C(=C\C=O)O[C@@H]2CC(=O)N21
InChIInChI=1S/C18H17NO5/c1-2-9-18(17(22)23-12-13-6-4-3-5-7-13)14(8-10-20)24-16-11-15(21)19(16)18/h2-8,10,16H,1,9,11-12H2/b14-8+/t16-,18?/m1/s1
InChIKeySPTMQRZXEWVYFQ-LGJWTYRLSA-N
XLogP1.72
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl (3E,5R)-7-oxo-3-(2-oxoethylidene)-2-prop-2-enyl-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The IUPAC name of benzyl (3E,5R)-7-oxo-3-(2-oxoethylidene)-2-prop-2-enyl-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 88879666) is benzyl (3E,5R)-7-oxo-3-(2-oxoethylidene)-2-prop-2-enyl-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate.
What is the SMILES notation for benzyl (3E,5R)-7-oxo-3-(2-oxoethylidene)-2-prop-2-enyl-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The canonical SMILES for benzyl (3E,5R)-7-oxo-3-(2-oxoethylidene)-2-prop-2-enyl-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate is C=CCC1(C(=O)OCc2ccccc2)/C(=C\C=O)O[C@@H]2CC(=O)N21.
What is the InChIKey of benzyl (3E,5R)-7-oxo-3-(2-oxoethylidene)-2-prop-2-enyl-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is SPTMQRZXEWVYFQ-LGJWTYRLSA-N. The full InChI is InChI=1S/C18H17NO5/c1-2-9-18(17(22)23-12-13-6-4-3-5-7-13)14(8-10-20)24-16-11-15(21)19(16)18/h2-8,10,16H,1,9,11-12H2/b14-8+/t16-,18?/m1/s1.
What are the key properties of benzyl (3E,5R)-7-oxo-3-(2-oxoethylidene)-2-prop-2-enyl-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate?
benzyl (3E,5R)-7-oxo-3-(2-oxoethylidene)-2-prop-2-enyl-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 327.34 g/mol, XLogP of 1.72, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3E,5R)-7-oxo-3-(2-oxoethylidene)-2-prop-2-enyl-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 88879666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).