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

C21H21NO5 — CID 118987469

IUPACbenzyl (3Z,5R)-7-oxo-3-(1-oxopent-4-en-2-ylidene)-2-prop-2-enyl-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESC=CC/C(C=O)=C1/O[C@@H]2CC(=O)N2C1(CC=C)C(=O)OCc1ccccc1
InChIInChI=1S/C21H21NO5/c1-3-8-16(13-23)19-21(11-4-2,22-17(24)12-18(22)27-19)20(25)26-14-15-9-6-5-7-10-15/h3-7,9-10,13,18H,1-2,8,11-12,14H2/b19-16-/t18-,21?/m1/s1
InChIKeyRNEZBAWBDZGLDN-CGLKDYMESA-N
MW367.40 g/mol
LogP2.66
Rot. Bonds8

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

benzyl (3Z,5R)-7-oxo-3-(1-oxopent-4-en-2-ylidene)-2-prop-2-enyl-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 118987469) has the molecular formula C21H21NO5 and a molecular weight of 367.40 g/mol. Its IUPAC name is benzyl (3Z,5R)-7-oxo-3-(1-oxopent-4-en-2-ylidene)-2-prop-2-enyl-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)-2-prop-2-enyl-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID118987469
Molecular FormulaC21H21NO5
Molecular Weight367.40 g/mol
Exact Mass367.14
IUPAC Namebenzyl (3Z,5R)-7-oxo-3-(1-oxopent-4-en-2-ylidene)-2-prop-2-enyl-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESC=CC/C(C=O)=C1/O[C@@H]2CC(=O)N2C1(CC=C)C(=O)OCc1ccccc1
InChIInChI=1S/C21H21NO5/c1-3-8-16(13-23)19-21(11-4-2,22-17(24)12-18(22)27-19)20(25)26-14-15-9-6-5-7-10-15/h3-7,9-10,13,18H,1-2,8,11-12,14H2/b19-16-/t18-,21?/m1/s1
InChIKeyRNEZBAWBDZGLDN-CGLKDYMESA-N
XLogP2.66
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.40
LogP ≤ 52.66
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)-2-prop-2-enyl-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)-2-prop-2-enyl-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 118987469) is benzyl (3Z,5R)-7-oxo-3-(1-oxopent-4-en-2-ylidene)-2-prop-2-enyl-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)-2-prop-2-enyl-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)-2-prop-2-enyl-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate is C=CC/C(C=O)=C1/O[C@@H]2CC(=O)N2C1(CC=C)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (3Z,5R)-7-oxo-3-(1-oxopent-4-en-2-ylidene)-2-prop-2-enyl-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is RNEZBAWBDZGLDN-CGLKDYMESA-N. The full InChI is InChI=1S/C21H21NO5/c1-3-8-16(13-23)19-21(11-4-2,22-17(24)12-18(22)27-19)20(25)26-14-15-9-6-5-7-10-15/h3-7,9-10,13,18H,1-2,8,11-12,14H2/b19-16-/t18-,21?/m1/s1.
What are the key properties of benzyl (3Z,5R)-7-oxo-3-(1-oxopent-4-en-2-ylidene)-2-prop-2-enyl-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate?
benzyl (3Z,5R)-7-oxo-3-(1-oxopent-4-en-2-ylidene)-2-prop-2-enyl-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 367.40 g/mol, XLogP of 2.66, 8 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)-2-prop-2-enyl-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 118987469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).