benzyl (3Z,5R)-7-oxo-3-(1-oxopent-4-en-2-ylidene)-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate

C18H17NO5 — CID 118987468

IUPACbenzyl (3Z,5R)-7-oxo-3-(1-oxopent-4-en-2-ylidene)-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESC=CC/C(C=O)=C1/O[C@@H]2CC(=O)N2C1C(=O)OCc1ccccc1
InChIInChI=1S/C18H17NO5/c1-2-6-13(10-20)17-16(19-14(21)9-15(19)24-17)18(22)23-11-12-7-4-3-5-8-12/h2-5,7-8,10,15-16H,1,6,9,11H2/b17-13-/t15-,16?/m1/s1
InChIKeyLSWFYHUYIAXPOB-VLCNFMPYSA-N
MW327.34 g/mol
LogP1.72
Rot. Bonds6

About benzyl (3Z,5R)-7-oxo-3-(1-oxopent-4-en-2-ylidene)-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate

benzyl (3Z,5R)-7-oxo-3-(1-oxopent-4-en-2-ylidene)-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 118987468) has the molecular formula C18H17NO5 and a molecular weight of 327.34 g/mol. Its IUPAC name is benzyl (3Z,5R)-7-oxo-3-(1-oxopent-4-en-2-ylidene)-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

Compound Namebenzyl (3Z,5R)-7-oxo-3-(1-oxopent-4-en-2-ylidene)-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID118987468
Molecular FormulaC18H17NO5
Molecular Weight327.34 g/mol
Exact Mass327.11
IUPAC Namebenzyl (3Z,5R)-7-oxo-3-(1-oxopent-4-en-2-ylidene)-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESC=CC/C(C=O)=C1/O[C@@H]2CC(=O)N2C1C(=O)OCc1ccccc1
InChIInChI=1S/C18H17NO5/c1-2-6-13(10-20)17-16(19-14(21)9-15(19)24-17)18(22)23-11-12-7-4-3-5-8-12/h2-5,7-8,10,15-16H,1,6,9,11H2/b17-13-/t15-,16?/m1/s1
InChIKeyLSWFYHUYIAXPOB-VLCNFMPYSA-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 (3Z,5R)-7-oxo-3-(1-oxopent-4-en-2-ylidene)-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The IUPAC name of benzyl (3Z,5R)-7-oxo-3-(1-oxopent-4-en-2-ylidene)-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 118987468) is benzyl (3Z,5R)-7-oxo-3-(1-oxopent-4-en-2-ylidene)-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate.
What is the SMILES notation for benzyl (3Z,5R)-7-oxo-3-(1-oxopent-4-en-2-ylidene)-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The canonical SMILES for benzyl (3Z,5R)-7-oxo-3-(1-oxopent-4-en-2-ylidene)-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate is C=CC/C(C=O)=C1/O[C@@H]2CC(=O)N2C1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (3Z,5R)-7-oxo-3-(1-oxopent-4-en-2-ylidene)-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is LSWFYHUYIAXPOB-VLCNFMPYSA-N. The full InChI is InChI=1S/C18H17NO5/c1-2-6-13(10-20)17-16(19-14(21)9-15(19)24-17)18(22)23-11-12-7-4-3-5-8-12/h2-5,7-8,10,15-16H,1,6,9,11H2/b17-13-/t15-,16?/m1/s1.
What are the key properties of benzyl (3Z,5R)-7-oxo-3-(1-oxopent-4-en-2-ylidene)-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate?
benzyl (3Z,5R)-7-oxo-3-(1-oxopent-4-en-2-ylidene)-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 (3Z,5R)-7-oxo-3-(1-oxopent-4-en-2-ylidene)-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 118987468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).