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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Related Compounds

CID 70663093
CID 70663093
CID 9904055
CID 9904055
CID 68206075
CID 68206075
CID 68206078
CID 68206078
CID 88887496
CID 88887496
CID 118343513
CID 118343513
CID 118987476
CID 118987476
CID 70663155
CID 70663155
CID 118987489
CID 118987489
CID 70663046
CID 70663046
CID 118181206
CID 118181206
CID 88879666
CID 88879666

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).