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

C24H33N3O5Si — CID 58844445

IUPACprop-2-enyl (5R,6S)-3-[4-(ethylcarbamoylamino)phenyl]-7-oxo-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESC=CCOC(=O)C1=C(c2ccc(NC(=O)NCC)cc2)C[C@@H]2[C@@H]([C@@H](C)O[Si](C)(C)C)C(=O)N12
InChIInChI=1S/C24H33N3O5Si/c1-7-13-31-23(29)21-18(16-9-11-17(12-10-16)26-24(30)25-8-2)14-19-20(22(28)27(19)21)15(3)32-33(4,5)6/h7,9-12,15,19-20H,1,8,13-14H2,2-6H3,(H2,25,26,30)/t15-,19-,20-/m1/s1
InChIKeyAICXGEYWTQFQAF-CDHQVMDDSA-N
MW471.63 g/mol
LogP3.74
Rot. Bonds9

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

prop-2-enyl (5R,6S)-3-[4-(ethylcarbamoylamino)phenyl]-7-oxo-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 58844445) has the molecular formula C24H33N3O5Si and a molecular weight of 471.63 g/mol. Its IUPAC name is prop-2-enyl (5R,6S)-3-[4-(ethylcarbamoylamino)phenyl]-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-(ethylcarbamoylamino)phenyl]-7-oxo-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
PubChem CID58844445
Molecular FormulaC24H33N3O5Si
Molecular Weight471.63 g/mol
Exact Mass471.22
IUPAC Nameprop-2-enyl (5R,6S)-3-[4-(ethylcarbamoylamino)phenyl]-7-oxo-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESC=CCOC(=O)C1=C(c2ccc(NC(=O)NCC)cc2)C[C@@H]2[C@@H]([C@@H](C)O[Si](C)(C)C)C(=O)N12
InChIInChI=1S/C24H33N3O5Si/c1-7-13-31-23(29)21-18(16-9-11-17(12-10-16)26-24(30)25-8-2)14-19-20(22(28)27(19)21)15(3)32-33(4,5)6/h7,9-12,15,19-20H,1,8,13-14H2,2-6H3,(H2,25,26,30)/t15-,19-,20-/m1/s1
InChIKeyAICXGEYWTQFQAF-CDHQVMDDSA-N
XLogP3.74
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.63
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(ethylcarbamoylamino)phenyl]-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-(ethylcarbamoylamino)phenyl]-7-oxo-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 58844445) is prop-2-enyl (5R,6S)-3-[4-(ethylcarbamoylamino)phenyl]-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-(ethylcarbamoylamino)phenyl]-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-(ethylcarbamoylamino)phenyl]-7-oxo-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is C=CCOC(=O)C1=C(c2ccc(NC(=O)NCC)cc2)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-(ethylcarbamoylamino)phenyl]-7-oxo-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The InChIKey is AICXGEYWTQFQAF-CDHQVMDDSA-N. The full InChI is InChI=1S/C24H33N3O5Si/c1-7-13-31-23(29)21-18(16-9-11-17(12-10-16)26-24(30)25-8-2)14-19-20(22(28)27(19)21)15(3)32-33(4,5)6/h7,9-12,15,19-20H,1,8,13-14H2,2-6H3,(H2,25,26,30)/t15-,19-,20-/m1/s1.
What are the key properties of prop-2-enyl (5R,6S)-3-[4-(ethylcarbamoylamino)phenyl]-7-oxo-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
prop-2-enyl (5R,6S)-3-[4-(ethylcarbamoylamino)phenyl]-7-oxo-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 471.63 g/mol, XLogP of 3.74, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (5R,6S)-3-[4-(ethylcarbamoylamino)phenyl]-7-oxo-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 58844445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).