(5R,6S)-6-[(2R)-1-dimethylsilyloxy-3,3-dimethylbutan-2-yl]-3-[(2S)-4-fluoro-1-prop-2-enoxycarbonylpyrrolidin-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C23H35FN2O6Si — CID 173354034

IUPAC(5R,6S)-6-[(2R)-1-dimethylsilyloxy-3,3-dimethylbutan-2-yl]-3-[(2S)-4-fluoro-1-prop-2-enoxycarbonylpyrrolidin-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESC=CCOC(=O)N1CC(F)C[C@H]1C1=C(C(=O)O)N2C(=O)[C@@H]([C@@H](CO[SiH](C)C)C(C)(C)C)[C@H]2C1
InChIInChI=1S/C23H35FN2O6Si/c1-7-8-31-22(30)25-11-13(24)9-16(25)14-10-17-18(20(27)26(17)19(14)21(28)29)15(23(2,3)4)12-32-33(5)6/h7,13,15-18,33H,1,8-12H2,2-6H3,(H,28,29)/t13?,15-,16+,17-,18+/m1/s1
InChIKeyVTNSKSCFMCELKX-JQWQUYJUSA-N
MW482.63 g/mol
LogP2.95
Rot. Bonds8

About (5R,6S)-6-[(2R)-1-dimethylsilyloxy-3,3-dimethylbutan-2-yl]-3-[(2S)-4-fluoro-1-prop-2-enoxycarbonylpyrrolidin-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(5R,6S)-6-[(2R)-1-dimethylsilyloxy-3,3-dimethylbutan-2-yl]-3-[(2S)-4-fluoro-1-prop-2-enoxycarbonylpyrrolidin-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 173354034) has the molecular formula C23H35FN2O6Si and a molecular weight of 482.63 g/mol. Its IUPAC name is (5R,6S)-6-[(2R)-1-dimethylsilyloxy-3,3-dimethylbutan-2-yl]-3-[(2S)-4-fluoro-1-prop-2-enoxycarbonylpyrrolidin-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(5R,6S)-6-[(2R)-1-dimethylsilyloxy-3,3-dimethylbutan-2-yl]-3-[(2S)-4-fluoro-1-prop-2-enoxycarbonylpyrrolidin-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID173354034
Molecular FormulaC23H35FN2O6Si
Molecular Weight482.63 g/mol
Exact Mass482.22
IUPAC Name(5R,6S)-6-[(2R)-1-dimethylsilyloxy-3,3-dimethylbutan-2-yl]-3-[(2S)-4-fluoro-1-prop-2-enoxycarbonylpyrrolidin-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESC=CCOC(=O)N1CC(F)C[C@H]1C1=C(C(=O)O)N2C(=O)[C@@H]([C@@H](CO[SiH](C)C)C(C)(C)C)[C@H]2C1
InChIInChI=1S/C23H35FN2O6Si/c1-7-8-31-22(30)25-11-13(24)9-16(25)14-10-17-18(20(27)26(17)19(14)21(28)29)15(23(2,3)4)12-32-33(5)6/h7,13,15-18,33H,1,8-12H2,2-6H3,(H,28,29)/t13?,15-,16+,17-,18+/m1/s1
InChIKeyVTNSKSCFMCELKX-JQWQUYJUSA-N
XLogP2.95
TPSA96.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.63
LogP ≤ 52.95
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)-6-[(2R)-1-dimethylsilyloxy-3,3-dimethylbutan-2-yl]-3-[(2S)-4-fluoro-1-prop-2-enoxycarbonylpyrrolidin-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R,6S)-6-[(2R)-1-dimethylsilyloxy-3,3-dimethylbutan-2-yl]-3-[(2S)-4-fluoro-1-prop-2-enoxycarbonylpyrrolidin-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The IUPAC name of (5R,6S)-6-[(2R)-1-dimethylsilyloxy-3,3-dimethylbutan-2-yl]-3-[(2S)-4-fluoro-1-prop-2-enoxycarbonylpyrrolidin-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 173354034) is (5R,6S)-6-[(2R)-1-dimethylsilyloxy-3,3-dimethylbutan-2-yl]-3-[(2S)-4-fluoro-1-prop-2-enoxycarbonylpyrrolidin-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.
What is the SMILES notation for (5R,6S)-6-[(2R)-1-dimethylsilyloxy-3,3-dimethylbutan-2-yl]-3-[(2S)-4-fluoro-1-prop-2-enoxycarbonylpyrrolidin-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The canonical SMILES for (5R,6S)-6-[(2R)-1-dimethylsilyloxy-3,3-dimethylbutan-2-yl]-3-[(2S)-4-fluoro-1-prop-2-enoxycarbonylpyrrolidin-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is C=CCOC(=O)N1CC(F)C[C@H]1C1=C(C(=O)O)N2C(=O)[C@@H]([C@@H](CO[SiH](C)C)C(C)(C)C)[C@H]2C1.
What is the InChIKey of (5R,6S)-6-[(2R)-1-dimethylsilyloxy-3,3-dimethylbutan-2-yl]-3-[(2S)-4-fluoro-1-prop-2-enoxycarbonylpyrrolidin-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is VTNSKSCFMCELKX-JQWQUYJUSA-N. The full InChI is InChI=1S/C23H35FN2O6Si/c1-7-8-31-22(30)25-11-13(24)9-16(25)14-10-17-18(20(27)26(17)19(14)21(28)29)15(23(2,3)4)12-32-33(5)6/h7,13,15-18,33H,1,8-12H2,2-6H3,(H,28,29)/t13?,15-,16+,17-,18+/m1/s1.
What are the key properties of (5R,6S)-6-[(2R)-1-dimethylsilyloxy-3,3-dimethylbutan-2-yl]-3-[(2S)-4-fluoro-1-prop-2-enoxycarbonylpyrrolidin-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
(5R,6S)-6-[(2R)-1-dimethylsilyloxy-3,3-dimethylbutan-2-yl]-3-[(2S)-4-fluoro-1-prop-2-enoxycarbonylpyrrolidin-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 482.63 g/mol, XLogP of 2.95, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S)-6-[(2R)-1-dimethylsilyloxy-3,3-dimethylbutan-2-yl]-3-[(2S)-4-fluoro-1-prop-2-enoxycarbonylpyrrolidin-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 173354034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).