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

C22H26N2O6Si — CID 59009013

IUPACprop-2-enyl (5R,6S)-7-oxo-3-(2-oxo-3H-1,3-benzoxazol-5-yl)-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESC=CCOC(=O)C1=C(c2ccc3oc(=O)[nH]c3c2)C[C@@H]2[C@@H]([C@@H](C)O[Si](C)(C)C)C(=O)N12
InChIInChI=1S/C22H26N2O6Si/c1-6-9-28-21(26)19-14(13-7-8-17-15(10-13)23-22(27)29-17)11-16-18(20(25)24(16)19)12(2)30-31(3,4)5/h6-8,10,12,16,18H,1,9,11H2,2-5H3,(H,23,27)/t12-,16-,18-/m1/s1
InChIKeyVBKDLXUZHQUOCC-XHBKTUGNSA-N
MW442.54 g/mol
LogP3.03
Rot. Bonds7

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

prop-2-enyl (5R,6S)-7-oxo-3-(2-oxo-3H-1,3-benzoxazol-5-yl)-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 59009013) has the molecular formula C22H26N2O6Si and a molecular weight of 442.54 g/mol. Its IUPAC name is prop-2-enyl (5R,6S)-7-oxo-3-(2-oxo-3H-1,3-benzoxazol-5-yl)-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (5R,6S)-7-oxo-3-(2-oxo-3H-1,3-benzoxazol-5-yl)-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
PubChem CID59009013
Molecular FormulaC22H26N2O6Si
Molecular Weight442.54 g/mol
Exact Mass442.16
IUPAC Nameprop-2-enyl (5R,6S)-7-oxo-3-(2-oxo-3H-1,3-benzoxazol-5-yl)-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESC=CCOC(=O)C1=C(c2ccc3oc(=O)[nH]c3c2)C[C@@H]2[C@@H]([C@@H](C)O[Si](C)(C)C)C(=O)N12
InChIInChI=1S/C22H26N2O6Si/c1-6-9-28-21(26)19-14(13-7-8-17-15(10-13)23-22(27)29-17)11-16-18(20(25)24(16)19)12(2)30-31(3,4)5/h6-8,10,12,16,18H,1,9,11H2,2-5H3,(H,23,27)/t12-,16-,18-/m1/s1
InChIKeyVBKDLXUZHQUOCC-XHBKTUGNSA-N
XLogP3.03
TPSA101.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.54
LogP ≤ 53.03
H-Bond Donors ≤ 51
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)-7-oxo-3-(2-oxo-3H-1,3-benzoxazol-5-yl)-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The IUPAC name of prop-2-enyl (5R,6S)-7-oxo-3-(2-oxo-3H-1,3-benzoxazol-5-yl)-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 59009013) is prop-2-enyl (5R,6S)-7-oxo-3-(2-oxo-3H-1,3-benzoxazol-5-yl)-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)-7-oxo-3-(2-oxo-3H-1,3-benzoxazol-5-yl)-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The canonical SMILES for prop-2-enyl (5R,6S)-7-oxo-3-(2-oxo-3H-1,3-benzoxazol-5-yl)-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is C=CCOC(=O)C1=C(c2ccc3oc(=O)[nH]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)-7-oxo-3-(2-oxo-3H-1,3-benzoxazol-5-yl)-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The InChIKey is VBKDLXUZHQUOCC-XHBKTUGNSA-N. The full InChI is InChI=1S/C22H26N2O6Si/c1-6-9-28-21(26)19-14(13-7-8-17-15(10-13)23-22(27)29-17)11-16-18(20(25)24(16)19)12(2)30-31(3,4)5/h6-8,10,12,16,18H,1,9,11H2,2-5H3,(H,23,27)/t12-,16-,18-/m1/s1.
What are the key properties of prop-2-enyl (5R,6S)-7-oxo-3-(2-oxo-3H-1,3-benzoxazol-5-yl)-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
prop-2-enyl (5R,6S)-7-oxo-3-(2-oxo-3H-1,3-benzoxazol-5-yl)-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 442.54 g/mol, XLogP of 3.03, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (5R,6S)-7-oxo-3-(2-oxo-3H-1,3-benzoxazol-5-yl)-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 59009013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).