2-[(5R)-7-oxo-2-phenylmethoxycarbonyloxy-2-(3-phenylprop-2-enyl)-4-oxa-1-azabicyclo[3.2.0]heptan-3-ylidene]acetic acid

C24H21NO7 — CID 67036161

IUPAC2-[(5R)-7-oxo-2-phenylmethoxycarbonyloxy-2-(3-phenylprop-2-enyl)-4-oxa-1-azabicyclo[3.2.0]heptan-3-ylidene]acetic acid
SMILESO=C(O)C=C1O[C@@H]2CC(=O)N2C1(CC=Cc1ccccc1)OC(=O)OCc1ccccc1
InChIInChI=1S/C24H21NO7/c26-20-15-21-25(20)24(19(31-21)14-22(27)28,13-7-12-17-8-3-1-4-9-17)32-23(29)30-16-18-10-5-2-6-11-18/h1-12,14,21H,13,15-16H2,(H,27,28)/t21-,24?/m1/s1
InChIKeyVNDHOVNAZUFLBL-CILPGNKCSA-N
MW435.43 g/mol
LogP3.70
Rot. Bonds7

About 2-[(5R)-7-oxo-2-phenylmethoxycarbonyloxy-2-(3-phenylprop-2-enyl)-4-oxa-1-azabicyclo[3.2.0]heptan-3-ylidene]acetic acid

2-[(5R)-7-oxo-2-phenylmethoxycarbonyloxy-2-(3-phenylprop-2-enyl)-4-oxa-1-azabicyclo[3.2.0]heptan-3-ylidene]acetic acid (PubChem CID 67036161) has the molecular formula C24H21NO7 and a molecular weight of 435.43 g/mol. Its IUPAC name is 2-[(5R)-7-oxo-2-phenylmethoxycarbonyloxy-2-(3-phenylprop-2-enyl)-4-oxa-1-azabicyclo[3.2.0]heptan-3-ylidene]acetic acid.

Molecular Properties

Compound Name2-[(5R)-7-oxo-2-phenylmethoxycarbonyloxy-2-(3-phenylprop-2-enyl)-4-oxa-1-azabicyclo[3.2.0]heptan-3-ylidene]acetic acid
PubChem CID67036161
Molecular FormulaC24H21NO7
Molecular Weight435.43 g/mol
Exact Mass435.13
IUPAC Name2-[(5R)-7-oxo-2-phenylmethoxycarbonyloxy-2-(3-phenylprop-2-enyl)-4-oxa-1-azabicyclo[3.2.0]heptan-3-ylidene]acetic acid
SMILESO=C(O)C=C1O[C@@H]2CC(=O)N2C1(CC=Cc1ccccc1)OC(=O)OCc1ccccc1
InChIInChI=1S/C24H21NO7/c26-20-15-21-25(20)24(19(31-21)14-22(27)28,13-7-12-17-8-3-1-4-9-17)32-23(29)30-16-18-10-5-2-6-11-18/h1-12,14,21H,13,15-16H2,(H,27,28)/t21-,24?/m1/s1
InChIKeyVNDHOVNAZUFLBL-CILPGNKCSA-N
XLogP3.70
TPSA102.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.43
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

benzyl (3Z,5R)-3-[(E)-1-hydroxy-5-phenylpent-4-en-2-ylidene]-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 118987482
potassium (E,2E)-2-[(5R)-7-oxo-2-phenylmethoxycarbonyl-4-oxa-1-azabicyclo[3.2.0]heptan-3-ylidene]-5-phenylpent-4-enoate
CID 158153298
benzyl [(5R)-3-(2-hydroxyethenyl)-7-oxo-4-oxa-1-azabicyclo[3.2.0]hept-2-en-2-yl] carbonate
CID 67036081
dibenzyl 7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2,3-dicarboxylate
CID 22748566
benzyl phenylmethoxycarbonyl carbonate
CID 3649378
benzyl [(5R)-3-(6-bromo-1-oxohex-4-en-2-ylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-2-yl] carbonate
CID 87244101
benzyl (5R)-7-oxo-3-(2-oxoethyl)-4-oxa-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 123501088
4-oxo-1-phenylmethoxycarbonylazetidine-2-carboxylic acid
CID 71382493
benzyl 1-benzyl-4-oxoazetidine-2-carboxylate
CID 14759715
benzyl (2R,3R)-3-hydroxy-2-[(E)-2-phenylethenyl]pyrrolidine-1-carboxylate
CID 15399715
benzyl (2S,3Z,5S)-7-oxo-3-[2-(phenylmethoxycarbonylamino)ethylidene]-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 22841078
tert-butyl (3R)-1-benzyl-2,5-dioxo-3-[(E)-3-phenylprop-2-enyl]pyrrolidine-3-carboxylate
CID 138981235

Frequently Asked Questions

What is the IUPAC name of 2-[(5R)-7-oxo-2-phenylmethoxycarbonyloxy-2-(3-phenylprop-2-enyl)-4-oxa-1-azabicyclo[3.2.0]heptan-3-ylidene]acetic acid?
The IUPAC name of 2-[(5R)-7-oxo-2-phenylmethoxycarbonyloxy-2-(3-phenylprop-2-enyl)-4-oxa-1-azabicyclo[3.2.0]heptan-3-ylidene]acetic acid (CID 67036161) is 2-[(5R)-7-oxo-2-phenylmethoxycarbonyloxy-2-(3-phenylprop-2-enyl)-4-oxa-1-azabicyclo[3.2.0]heptan-3-ylidene]acetic acid.
What is the SMILES notation for 2-[(5R)-7-oxo-2-phenylmethoxycarbonyloxy-2-(3-phenylprop-2-enyl)-4-oxa-1-azabicyclo[3.2.0]heptan-3-ylidene]acetic acid?
The canonical SMILES for 2-[(5R)-7-oxo-2-phenylmethoxycarbonyloxy-2-(3-phenylprop-2-enyl)-4-oxa-1-azabicyclo[3.2.0]heptan-3-ylidene]acetic acid is O=C(O)C=C1O[C@@H]2CC(=O)N2C1(CC=Cc1ccccc1)OC(=O)OCc1ccccc1.
What is the InChIKey of 2-[(5R)-7-oxo-2-phenylmethoxycarbonyloxy-2-(3-phenylprop-2-enyl)-4-oxa-1-azabicyclo[3.2.0]heptan-3-ylidene]acetic acid?
The InChIKey is VNDHOVNAZUFLBL-CILPGNKCSA-N. The full InChI is InChI=1S/C24H21NO7/c26-20-15-21-25(20)24(19(31-21)14-22(27)28,13-7-12-17-8-3-1-4-9-17)32-23(29)30-16-18-10-5-2-6-11-18/h1-12,14,21H,13,15-16H2,(H,27,28)/t21-,24?/m1/s1.
What are the key properties of 2-[(5R)-7-oxo-2-phenylmethoxycarbonyloxy-2-(3-phenylprop-2-enyl)-4-oxa-1-azabicyclo[3.2.0]heptan-3-ylidene]acetic acid?
2-[(5R)-7-oxo-2-phenylmethoxycarbonyloxy-2-(3-phenylprop-2-enyl)-4-oxa-1-azabicyclo[3.2.0]heptan-3-ylidene]acetic acid has a molecular weight of 435.43 g/mol, XLogP of 3.70, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5R)-7-oxo-2-phenylmethoxycarbonyloxy-2-(3-phenylprop-2-enyl)-4-oxa-1-azabicyclo[3.2.0]heptan-3-ylidene]acetic acid is sourced from PubChem (CID 67036161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).