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

C26H37FN2O6Si — CID 57232837

IUPACprop-2-enyl (5R,6S)-3-[1-[(2S)-4-fluoro-1-prop-2-enoxycarbonylpyrrolidin-2-yl]prop-1-en-2-yl]-7-oxo-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESC=CCOC(=O)C1=C(C(C)=C[C@@H]2CC(F)CN2C(=O)OCC=C)C[C@@H]2[C@@H]([C@@H](C)O[Si](C)(C)C)C(=O)N12
InChIInChI=1S/C26H37FN2O6Si/c1-8-10-33-25(31)23-20(14-21-22(24(30)29(21)23)17(4)35-36(5,6)7)16(3)12-19-13-18(27)15-28(19)26(32)34-11-9-2/h8-9,12,17-19,21-22H,1-2,10-11,13-15H2,3-7H3/t17-,18?,19-,21-,22-/m1/s1
InChIKeyCHQHJNGYHVXWSN-ZWKLLHFTSA-N
MW520.67 g/mol
LogP4.12
Rot. Bonds10

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

prop-2-enyl (5R,6S)-3-[1-[(2S)-4-fluoro-1-prop-2-enoxycarbonylpyrrolidin-2-yl]prop-1-en-2-yl]-7-oxo-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 57232837) has the molecular formula C26H37FN2O6Si and a molecular weight of 520.67 g/mol. Its IUPAC name is prop-2-enyl (5R,6S)-3-[1-[(2S)-4-fluoro-1-prop-2-enoxycarbonylpyrrolidin-2-yl]prop-1-en-2-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-[1-[(2S)-4-fluoro-1-prop-2-enoxycarbonylpyrrolidin-2-yl]prop-1-en-2-yl]-7-oxo-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
PubChem CID57232837
Molecular FormulaC26H37FN2O6Si
Molecular Weight520.67 g/mol
Exact Mass520.24
IUPAC Nameprop-2-enyl (5R,6S)-3-[1-[(2S)-4-fluoro-1-prop-2-enoxycarbonylpyrrolidin-2-yl]prop-1-en-2-yl]-7-oxo-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESC=CCOC(=O)C1=C(C(C)=C[C@@H]2CC(F)CN2C(=O)OCC=C)C[C@@H]2[C@@H]([C@@H](C)O[Si](C)(C)C)C(=O)N12
InChIInChI=1S/C26H37FN2O6Si/c1-8-10-33-25(31)23-20(14-21-22(24(30)29(21)23)17(4)35-36(5,6)7)16(3)12-19-13-18(27)15-28(19)26(32)34-11-9-2/h8-9,12,17-19,21-22H,1-2,10-11,13-15H2,3-7H3/t17-,18?,19-,21-,22-/m1/s1
InChIKeyCHQHJNGYHVXWSN-ZWKLLHFTSA-N
XLogP4.12
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.67
LogP ≤ 54.12
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-[1-[(2S)-4-fluoro-1-prop-2-enoxycarbonylpyrrolidin-2-yl]prop-1-en-2-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-[1-[(2S)-4-fluoro-1-prop-2-enoxycarbonylpyrrolidin-2-yl]prop-1-en-2-yl]-7-oxo-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 57232837) is prop-2-enyl (5R,6S)-3-[1-[(2S)-4-fluoro-1-prop-2-enoxycarbonylpyrrolidin-2-yl]prop-1-en-2-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-[1-[(2S)-4-fluoro-1-prop-2-enoxycarbonylpyrrolidin-2-yl]prop-1-en-2-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-[1-[(2S)-4-fluoro-1-prop-2-enoxycarbonylpyrrolidin-2-yl]prop-1-en-2-yl]-7-oxo-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is C=CCOC(=O)C1=C(C(C)=C[C@@H]2CC(F)CN2C(=O)OCC=C)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-[1-[(2S)-4-fluoro-1-prop-2-enoxycarbonylpyrrolidin-2-yl]prop-1-en-2-yl]-7-oxo-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The InChIKey is CHQHJNGYHVXWSN-ZWKLLHFTSA-N. The full InChI is InChI=1S/C26H37FN2O6Si/c1-8-10-33-25(31)23-20(14-21-22(24(30)29(21)23)17(4)35-36(5,6)7)16(3)12-19-13-18(27)15-28(19)26(32)34-11-9-2/h8-9,12,17-19,21-22H,1-2,10-11,13-15H2,3-7H3/t17-,18?,19-,21-,22-/m1/s1.
What are the key properties of prop-2-enyl (5R,6S)-3-[1-[(2S)-4-fluoro-1-prop-2-enoxycarbonylpyrrolidin-2-yl]prop-1-en-2-yl]-7-oxo-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
prop-2-enyl (5R,6S)-3-[1-[(2S)-4-fluoro-1-prop-2-enoxycarbonylpyrrolidin-2-yl]prop-1-en-2-yl]-7-oxo-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 520.67 g/mol, XLogP of 4.12, 10 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-[1-[(2S)-4-fluoro-1-prop-2-enoxycarbonylpyrrolidin-2-yl]prop-1-en-2-yl]-7-oxo-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 57232837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).