(5R,6S)-3-[(E)-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-carboxylic acid

C23H33FN2O6Si — CID 67791073

IUPAC(5R,6S)-3-[(E)-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-carboxylic acid
SMILESC=CCOC(=O)N1CC(F)C[C@H]1/C=C(\C)C1=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)O[Si](C)(C)C)[C@H]2C1
InChIInChI=1S/C23H33FN2O6Si/c1-7-8-31-23(30)25-12-15(24)10-16(25)9-13(2)17-11-18-19(14(3)32-33(4,5)6)21(27)26(18)20(17)22(28)29/h7,9,14-16,18-19H,1,8,10-12H2,2-6H3,(H,28,29)/b13-9+/t14-,15?,16-,18-,19-/m1/s1
InChIKeyMJBCLWOGBLPJHL-OZSAVNHGSA-N
MW480.61 g/mol
LogP3.48
Rot. Bonds8

About (5R,6S)-3-[(E)-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-carboxylic acid

(5R,6S)-3-[(E)-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-carboxylic acid (PubChem CID 67791073) has the molecular formula C23H33FN2O6Si and a molecular weight of 480.61 g/mol. Its IUPAC name is (5R,6S)-3-[(E)-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-carboxylic acid.

Molecular Properties

Compound Name(5R,6S)-3-[(E)-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-carboxylic acid
PubChem CID67791073
Molecular FormulaC23H33FN2O6Si
Molecular Weight480.61 g/mol
Exact Mass480.21
IUPAC Name(5R,6S)-3-[(E)-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-carboxylic acid
SMILESC=CCOC(=O)N1CC(F)C[C@H]1/C=C(\C)C1=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)O[Si](C)(C)C)[C@H]2C1
InChIInChI=1S/C23H33FN2O6Si/c1-7-8-31-23(30)25-12-15(24)10-16(25)9-13(2)17-11-18-19(14(3)32-33(4,5)6)21(27)26(18)20(17)22(28)29/h7,9,14-16,18-19H,1,8,10-12H2,2-6H3,(H,28,29)/b13-9+/t14-,15?,16-,18-,19-/m1/s1
InChIKeyMJBCLWOGBLPJHL-OZSAVNHGSA-N
XLogP3.48
TPSA96.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.61
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (5R,6S)-3-[(E)-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-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5R,6S)-3-[(E)-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-carboxylic acid?
The IUPAC name of (5R,6S)-3-[(E)-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-carboxylic acid (CID 67791073) is (5R,6S)-3-[(E)-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-carboxylic acid.
What is the SMILES notation for (5R,6S)-3-[(E)-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-carboxylic acid?
The canonical SMILES for (5R,6S)-3-[(E)-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-carboxylic acid is C=CCOC(=O)N1CC(F)C[C@H]1/C=C(\C)C1=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)O[Si](C)(C)C)[C@H]2C1.
What is the InChIKey of (5R,6S)-3-[(E)-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-carboxylic acid?
The InChIKey is MJBCLWOGBLPJHL-OZSAVNHGSA-N. The full InChI is InChI=1S/C23H33FN2O6Si/c1-7-8-31-23(30)25-12-15(24)10-16(25)9-13(2)17-11-18-19(14(3)32-33(4,5)6)21(27)26(18)20(17)22(28)29/h7,9,14-16,18-19H,1,8,10-12H2,2-6H3,(H,28,29)/b13-9+/t14-,15?,16-,18-,19-/m1/s1.
What are the key properties of (5R,6S)-3-[(E)-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-carboxylic acid?
(5R,6S)-3-[(E)-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-carboxylic acid has a molecular weight of 480.61 g/mol, XLogP of 3.48, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S)-3-[(E)-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-carboxylic acid is sourced from PubChem (CID 67791073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).