prop-2-enyl (5R,6S)-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-7-oxo-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C24H30N2O6Si — CID 59009016

IUPACprop-2-enyl (5R,6S)-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-7-oxo-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESC=CCOC(=O)C1=C(c2ccc3c(c2)N(C)C(=O)CO3)C[C@@H]2[C@@H]([C@@H](C)O[Si](C)(C)C)C(=O)N12
InChIInChI=1S/C24H30N2O6Si/c1-7-10-30-24(29)22-16(15-8-9-19-17(11-15)25(3)20(27)13-31-19)12-18-21(23(28)26(18)22)14(2)32-33(4,5)6/h7-9,11,14,18,21H,1,10,12-13H2,2-6H3/t14-,18-,21-/m1/s1
InChIKeyZGEUJXZIAWHQNN-CFCCAZDESA-N
MW470.60 g/mol
LogP2.95
Rot. Bonds7

About prop-2-enyl (5R,6S)-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-7-oxo-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

prop-2-enyl (5R,6S)-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-7-oxo-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 59009016) has the molecular formula C24H30N2O6Si and a molecular weight of 470.60 g/mol. Its IUPAC name is prop-2-enyl (5R,6S)-3-(4-methyl-3-oxo-1,4-benzoxazin-6-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-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-7-oxo-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
PubChem CID59009016
Molecular FormulaC24H30N2O6Si
Molecular Weight470.60 g/mol
Exact Mass470.19
IUPAC Nameprop-2-enyl (5R,6S)-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-7-oxo-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESC=CCOC(=O)C1=C(c2ccc3c(c2)N(C)C(=O)CO3)C[C@@H]2[C@@H]([C@@H](C)O[Si](C)(C)C)C(=O)N12
InChIInChI=1S/C24H30N2O6Si/c1-7-10-30-24(29)22-16(15-8-9-19-17(11-15)25(3)20(27)13-31-19)12-18-21(23(28)26(18)22)14(2)32-33(4,5)6/h7-9,11,14,18,21H,1,10,12-13H2,2-6H3/t14-,18-,21-/m1/s1
InChIKeyZGEUJXZIAWHQNN-CFCCAZDESA-N
XLogP2.95
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.60
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(4-methyl-3-oxo-1,4-benzoxazin-6-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-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-7-oxo-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 59009016) is prop-2-enyl (5R,6S)-3-(4-methyl-3-oxo-1,4-benzoxazin-6-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-(4-methyl-3-oxo-1,4-benzoxazin-6-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-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-7-oxo-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is C=CCOC(=O)C1=C(c2ccc3c(c2)N(C)C(=O)CO3)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-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-7-oxo-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The InChIKey is ZGEUJXZIAWHQNN-CFCCAZDESA-N. The full InChI is InChI=1S/C24H30N2O6Si/c1-7-10-30-24(29)22-16(15-8-9-19-17(11-15)25(3)20(27)13-31-19)12-18-21(23(28)26(18)22)14(2)32-33(4,5)6/h7-9,11,14,18,21H,1,10,12-13H2,2-6H3/t14-,18-,21-/m1/s1.
What are the key properties of prop-2-enyl (5R,6S)-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-7-oxo-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
prop-2-enyl (5R,6S)-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-7-oxo-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 470.60 g/mol, XLogP of 2.95, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (5R,6S)-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-7-oxo-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 59009016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).