prop-2-enyl (5R,6S)-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)-7-oxo-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C23H28N2O6Si — CID 59008949

IUPACprop-2-enyl (5R,6S)-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)-7-oxo-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESC=CCOC(=O)C1=C(c2ccc3oc(=O)n(C)c3c2)C[C@@H]2[C@@H]([C@@H](C)O[Si](C)(C)C)C(=O)N12
InChIInChI=1S/C23H28N2O6Si/c1-7-10-29-22(27)20-15(14-8-9-18-16(11-14)24(3)23(28)30-18)12-17-19(21(26)25(17)20)13(2)31-32(4,5)6/h7-9,11,13,17,19H,1,10,12H2,2-6H3/t13-,17-,19-/m1/s1
InChIKeyVMCRGEKJAXUVNA-OMWUSAIZSA-N
MW456.57 g/mol
LogP3.04
Rot. Bonds7

About prop-2-enyl (5R,6S)-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)-7-oxo-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

prop-2-enyl (5R,6S)-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)-7-oxo-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 59008949) has the molecular formula C23H28N2O6Si and a molecular weight of 456.57 g/mol. Its IUPAC name is prop-2-enyl (5R,6S)-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)-7-oxo-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (5R,6S)-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)-7-oxo-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
PubChem CID59008949
Molecular FormulaC23H28N2O6Si
Molecular Weight456.57 g/mol
Exact Mass456.17
IUPAC Nameprop-2-enyl (5R,6S)-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)-7-oxo-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESC=CCOC(=O)C1=C(c2ccc3oc(=O)n(C)c3c2)C[C@@H]2[C@@H]([C@@H](C)O[Si](C)(C)C)C(=O)N12
InChIInChI=1S/C23H28N2O6Si/c1-7-10-29-22(27)20-15(14-8-9-18-16(11-14)24(3)23(28)30-18)12-17-19(21(26)25(17)20)13(2)31-32(4,5)6/h7-9,11,13,17,19H,1,10,12H2,2-6H3/t13-,17-,19-/m1/s1
InChIKeyVMCRGEKJAXUVNA-OMWUSAIZSA-N
XLogP3.04
TPSA90.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.57
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (5R,6S)-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)-7-oxo-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The IUPAC name of prop-2-enyl (5R,6S)-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)-7-oxo-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 59008949) is prop-2-enyl (5R,6S)-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)-7-oxo-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.
What is the SMILES notation for prop-2-enyl (5R,6S)-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)-7-oxo-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The canonical SMILES for prop-2-enyl (5R,6S)-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)-7-oxo-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is C=CCOC(=O)C1=C(c2ccc3oc(=O)n(C)c3c2)C[C@@H]2[C@@H]([C@@H](C)O[Si](C)(C)C)C(=O)N12.
What is the InChIKey of prop-2-enyl (5R,6S)-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)-7-oxo-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The InChIKey is VMCRGEKJAXUVNA-OMWUSAIZSA-N. The full InChI is InChI=1S/C23H28N2O6Si/c1-7-10-29-22(27)20-15(14-8-9-18-16(11-14)24(3)23(28)30-18)12-17-19(21(26)25(17)20)13(2)31-32(4,5)6/h7-9,11,13,17,19H,1,10,12H2,2-6H3/t13-,17-,19-/m1/s1.
What are the key properties of prop-2-enyl (5R,6S)-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)-7-oxo-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
prop-2-enyl (5R,6S)-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)-7-oxo-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 456.57 g/mol, XLogP of 3.04, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (5R,6S)-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)-7-oxo-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 59008949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).