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

C27H32N2O8Si — CID 86616370

IUPACprop-2-enyl 3-oxo-6-[(5R,6S)-7-oxo-2-prop-2-enoxycarbonyl-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-en-3-yl]-1,4-benzoxazine-4-carboxylate
SMILESC=CCOC(=O)C1=C(c2ccc3c(c2)N(C(=O)OCC=C)C(=O)CO3)C[C@@H]2[C@@H]([C@@H](C)O[Si](C)(C)C)C(=O)N12
InChIInChI=1S/C27H32N2O8Si/c1-7-11-34-26(32)24-18(14-20-23(25(31)29(20)24)16(3)37-38(4,5)6)17-9-10-21-19(13-17)28(22(30)15-36-21)27(33)35-12-8-2/h7-10,13,16,20,23H,1-2,11-12,14-15H2,3-6H3/t16-,20-,23-/m1/s1
InChIKeyXXSNPVALHFDFDN-AYPBNUJASA-N
MW540.65 g/mol
LogP3.65
Rot. Bonds9

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

prop-2-enyl 3-oxo-6-[(5R,6S)-7-oxo-2-prop-2-enoxycarbonyl-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-en-3-yl]-1,4-benzoxazine-4-carboxylate (PubChem CID 86616370) has the molecular formula C27H32N2O8Si and a molecular weight of 540.65 g/mol. Its IUPAC name is prop-2-enyl 3-oxo-6-[(5R,6S)-7-oxo-2-prop-2-enoxycarbonyl-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-en-3-yl]-1,4-benzoxazine-4-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 3-oxo-6-[(5R,6S)-7-oxo-2-prop-2-enoxycarbonyl-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-en-3-yl]-1,4-benzoxazine-4-carboxylate
PubChem CID86616370
Molecular FormulaC27H32N2O8Si
Molecular Weight540.65 g/mol
Exact Mass540.19
IUPAC Nameprop-2-enyl 3-oxo-6-[(5R,6S)-7-oxo-2-prop-2-enoxycarbonyl-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-en-3-yl]-1,4-benzoxazine-4-carboxylate
SMILESC=CCOC(=O)C1=C(c2ccc3c(c2)N(C(=O)OCC=C)C(=O)CO3)C[C@@H]2[C@@H]([C@@H](C)O[Si](C)(C)C)C(=O)N12
InChIInChI=1S/C27H32N2O8Si/c1-7-11-34-26(32)24-18(14-20-23(25(31)29(20)24)16(3)37-38(4,5)6)17-9-10-21-19(13-17)28(22(30)15-36-21)27(33)35-12-8-2/h7-10,13,16,20,23H,1-2,11-12,14-15H2,3-6H3/t16-,20-,23-/m1/s1
InChIKeyXXSNPVALHFDFDN-AYPBNUJASA-N
XLogP3.65
TPSA111.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.65
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 3-oxo-6-[(5R,6S)-7-oxo-2-prop-2-enoxycarbonyl-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-en-3-yl]-1,4-benzoxazine-4-carboxylate?
The IUPAC name of prop-2-enyl 3-oxo-6-[(5R,6S)-7-oxo-2-prop-2-enoxycarbonyl-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-en-3-yl]-1,4-benzoxazine-4-carboxylate (CID 86616370) is prop-2-enyl 3-oxo-6-[(5R,6S)-7-oxo-2-prop-2-enoxycarbonyl-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-en-3-yl]-1,4-benzoxazine-4-carboxylate.
What is the SMILES notation for prop-2-enyl 3-oxo-6-[(5R,6S)-7-oxo-2-prop-2-enoxycarbonyl-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-en-3-yl]-1,4-benzoxazine-4-carboxylate?
The canonical SMILES for prop-2-enyl 3-oxo-6-[(5R,6S)-7-oxo-2-prop-2-enoxycarbonyl-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-en-3-yl]-1,4-benzoxazine-4-carboxylate is C=CCOC(=O)C1=C(c2ccc3c(c2)N(C(=O)OCC=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 3-oxo-6-[(5R,6S)-7-oxo-2-prop-2-enoxycarbonyl-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-en-3-yl]-1,4-benzoxazine-4-carboxylate?
The InChIKey is XXSNPVALHFDFDN-AYPBNUJASA-N. The full InChI is InChI=1S/C27H32N2O8Si/c1-7-11-34-26(32)24-18(14-20-23(25(31)29(20)24)16(3)37-38(4,5)6)17-9-10-21-19(13-17)28(22(30)15-36-21)27(33)35-12-8-2/h7-10,13,16,20,23H,1-2,11-12,14-15H2,3-6H3/t16-,20-,23-/m1/s1.
What are the key properties of prop-2-enyl 3-oxo-6-[(5R,6S)-7-oxo-2-prop-2-enoxycarbonyl-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-en-3-yl]-1,4-benzoxazine-4-carboxylate?
prop-2-enyl 3-oxo-6-[(5R,6S)-7-oxo-2-prop-2-enoxycarbonyl-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-en-3-yl]-1,4-benzoxazine-4-carboxylate has a molecular weight of 540.65 g/mol, XLogP of 3.65, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 3-oxo-6-[(5R,6S)-7-oxo-2-prop-2-enoxycarbonyl-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-en-3-yl]-1,4-benzoxazine-4-carboxylate is sourced from PubChem (CID 86616370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).