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

C19H19NO6 — CID 118987472

IUPACbenzyl (3Z,5R)-2-[(Z)-4-hydroxybut-2-enyl]-7-oxo-3-(2-oxoethylidene)-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESO=C/C=C1\O[C@@H]2CC(=O)N2C1(C/C=C\CO)C(=O)OCc1ccccc1
InChIInChI=1S/C19H19NO6/c21-10-5-4-9-19(18(24)25-13-14-6-2-1-3-7-14)15(8-11-22)26-17-12-16(23)20(17)19/h1-8,11,17,21H,9-10,12-13H2/b5-4-,15-8-/t17-,19?/m1/s1
InChIKeyPODACQWVDNEGKW-WMYCVDERSA-N
MW357.36 g/mol
LogP1.08
Rot. Bonds7

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

benzyl (3Z,5R)-2-[(Z)-4-hydroxybut-2-enyl]-7-oxo-3-(2-oxoethylidene)-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 118987472) has the molecular formula C19H19NO6 and a molecular weight of 357.36 g/mol. Its IUPAC name is benzyl (3Z,5R)-2-[(Z)-4-hydroxybut-2-enyl]-7-oxo-3-(2-oxoethylidene)-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

Compound Namebenzyl (3Z,5R)-2-[(Z)-4-hydroxybut-2-enyl]-7-oxo-3-(2-oxoethylidene)-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID118987472
Molecular FormulaC19H19NO6
Molecular Weight357.36 g/mol
Exact Mass357.12
IUPAC Namebenzyl (3Z,5R)-2-[(Z)-4-hydroxybut-2-enyl]-7-oxo-3-(2-oxoethylidene)-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESO=C/C=C1\O[C@@H]2CC(=O)N2C1(C/C=C\CO)C(=O)OCc1ccccc1
InChIInChI=1S/C19H19NO6/c21-10-5-4-9-19(18(24)25-13-14-6-2-1-3-7-14)15(8-11-22)26-17-12-16(23)20(17)19/h1-8,11,17,21H,9-10,12-13H2/b5-4-,15-8-/t17-,19?/m1/s1
InChIKeyPODACQWVDNEGKW-WMYCVDERSA-N
XLogP1.08
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.36
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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)-2-[(Z)-4-hydroxybut-2-enyl]-7-oxo-3-(2-oxoethylidene)-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The IUPAC name of benzyl (3Z,5R)-2-[(Z)-4-hydroxybut-2-enyl]-7-oxo-3-(2-oxoethylidene)-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 118987472) is benzyl (3Z,5R)-2-[(Z)-4-hydroxybut-2-enyl]-7-oxo-3-(2-oxoethylidene)-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate.
What is the SMILES notation for benzyl (3Z,5R)-2-[(Z)-4-hydroxybut-2-enyl]-7-oxo-3-(2-oxoethylidene)-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The canonical SMILES for benzyl (3Z,5R)-2-[(Z)-4-hydroxybut-2-enyl]-7-oxo-3-(2-oxoethylidene)-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate is O=C/C=C1\O[C@@H]2CC(=O)N2C1(C/C=C\CO)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (3Z,5R)-2-[(Z)-4-hydroxybut-2-enyl]-7-oxo-3-(2-oxoethylidene)-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is PODACQWVDNEGKW-WMYCVDERSA-N. The full InChI is InChI=1S/C19H19NO6/c21-10-5-4-9-19(18(24)25-13-14-6-2-1-3-7-14)15(8-11-22)26-17-12-16(23)20(17)19/h1-8,11,17,21H,9-10,12-13H2/b5-4-,15-8-/t17-,19?/m1/s1.
What are the key properties of benzyl (3Z,5R)-2-[(Z)-4-hydroxybut-2-enyl]-7-oxo-3-(2-oxoethylidene)-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate?
benzyl (3Z,5R)-2-[(Z)-4-hydroxybut-2-enyl]-7-oxo-3-(2-oxoethylidene)-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 357.36 g/mol, XLogP of 1.08, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3Z,5R)-2-[(Z)-4-hydroxybut-2-enyl]-7-oxo-3-(2-oxoethylidene)-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 118987472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).