(4-methoxyphenyl)methyl (4S,5R,6S)-3-ethenyl-4-methyl-7-oxo-6-[(1R)-1-triethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C26H37NO5Si — CID 10743036

IUPAC(4-methoxyphenyl)methyl (4S,5R,6S)-3-ethenyl-4-methyl-7-oxo-6-[(1R)-1-triethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESC=CC1=C(C(=O)OCc2ccc(OC)cc2)N2C(=O)[C@H]([C@@H](C)O[Si](CC)(CC)CC)[C@H]2[C@H]1C
InChIInChI=1S/C26H37NO5Si/c1-8-21-17(5)23-22(18(6)32-33(9-2,10-3)11-4)25(28)27(23)24(21)26(29)31-16-19-12-14-20(30-7)15-13-19/h8,12-15,17-18,22-23H,1,9-11,16H2,2-7H3/t17-,18+,22+,23+/m0/s1
InChIKeyFCWIHNDRHMRICF-OUVAMTEUSA-N
MW471.67 g/mol
LogP5.07
Rot. Bonds11

About (4-methoxyphenyl)methyl (4S,5R,6S)-3-ethenyl-4-methyl-7-oxo-6-[(1R)-1-triethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

(4-methoxyphenyl)methyl (4S,5R,6S)-3-ethenyl-4-methyl-7-oxo-6-[(1R)-1-triethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 10743036) has the molecular formula C26H37NO5Si and a molecular weight of 471.67 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl (4S,5R,6S)-3-ethenyl-4-methyl-7-oxo-6-[(1R)-1-triethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

Compound Name(4-methoxyphenyl)methyl (4S,5R,6S)-3-ethenyl-4-methyl-7-oxo-6-[(1R)-1-triethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
PubChem CID10743036
Molecular FormulaC26H37NO5Si
Molecular Weight471.67 g/mol
Exact Mass471.24
IUPAC Name(4-methoxyphenyl)methyl (4S,5R,6S)-3-ethenyl-4-methyl-7-oxo-6-[(1R)-1-triethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESC=CC1=C(C(=O)OCc2ccc(OC)cc2)N2C(=O)[C@H]([C@@H](C)O[Si](CC)(CC)CC)[C@H]2[C@H]1C
InChIInChI=1S/C26H37NO5Si/c1-8-21-17(5)23-22(18(6)32-33(9-2,10-3)11-4)25(28)27(23)24(21)26(29)31-16-19-12-14-20(30-7)15-13-19/h8,12-15,17-18,22-23H,1,9-11,16H2,2-7H3/t17-,18+,22+,23+/m0/s1
InChIKeyFCWIHNDRHMRICF-OUVAMTEUSA-N
XLogP5.07
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.67
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)methyl (4S,5R,6S)-3-ethenyl-4-methyl-7-oxo-6-[(1R)-1-triethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The IUPAC name of (4-methoxyphenyl)methyl (4S,5R,6S)-3-ethenyl-4-methyl-7-oxo-6-[(1R)-1-triethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 10743036) is (4-methoxyphenyl)methyl (4S,5R,6S)-3-ethenyl-4-methyl-7-oxo-6-[(1R)-1-triethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.
What is the SMILES notation for (4-methoxyphenyl)methyl (4S,5R,6S)-3-ethenyl-4-methyl-7-oxo-6-[(1R)-1-triethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The canonical SMILES for (4-methoxyphenyl)methyl (4S,5R,6S)-3-ethenyl-4-methyl-7-oxo-6-[(1R)-1-triethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is C=CC1=C(C(=O)OCc2ccc(OC)cc2)N2C(=O)[C@H]([C@@H](C)O[Si](CC)(CC)CC)[C@H]2[C@H]1C.
What is the InChIKey of (4-methoxyphenyl)methyl (4S,5R,6S)-3-ethenyl-4-methyl-7-oxo-6-[(1R)-1-triethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The InChIKey is FCWIHNDRHMRICF-OUVAMTEUSA-N. The full InChI is InChI=1S/C26H37NO5Si/c1-8-21-17(5)23-22(18(6)32-33(9-2,10-3)11-4)25(28)27(23)24(21)26(29)31-16-19-12-14-20(30-7)15-13-19/h8,12-15,17-18,22-23H,1,9-11,16H2,2-7H3/t17-,18+,22+,23+/m0/s1.
What are the key properties of (4-methoxyphenyl)methyl (4S,5R,6S)-3-ethenyl-4-methyl-7-oxo-6-[(1R)-1-triethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
(4-methoxyphenyl)methyl (4S,5R,6S)-3-ethenyl-4-methyl-7-oxo-6-[(1R)-1-triethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 471.67 g/mol, XLogP of 5.07, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)methyl (4S,5R,6S)-3-ethenyl-4-methyl-7-oxo-6-[(1R)-1-triethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 10743036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).