(5R,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-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 67837819

IUPAC(5R,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-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](C)O[Si](C)(C)C(C)(C)C)[C@H]2C1
InChIInChI=1S/C23H35FN2O6Si/c1-8-9-31-22(30)25-12-14(24)10-16(25)15-11-17-18(20(27)26(17)19(15)21(28)29)13(2)32-33(6,7)23(3,4)5/h8,13-14,16-18H,1,9-12H2,2-7H3,(H,28,29)/t13-,14?,16+,17-,18-/m1/s1
InChIKeyLUAWCHPVLNZUBL-NNXKPCMASA-N
MW482.63 g/mol
LogP3.70
Rot. Bonds7

About (5R,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-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-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-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 67837819) has the molecular formula C23H35FN2O6Si and a molecular weight of 482.63 g/mol. Its IUPAC name is (5R,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-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-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[(2S)-4-fluoro-1-prop-2-enoxycarbonylpyrrolidin-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID67837819
Molecular FormulaC23H35FN2O6Si
Molecular Weight482.63 g/mol
Exact Mass482.22
IUPAC Name(5R,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-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](C)O[Si](C)(C)C(C)(C)C)[C@H]2C1
InChIInChI=1S/C23H35FN2O6Si/c1-8-9-31-22(30)25-12-14(24)10-16(25)15-11-17-18(20(27)26(17)19(15)21(28)29)13(2)32-33(6,7)23(3,4)5/h8,13-14,16-18H,1,9-12H2,2-7H3,(H,28,29)/t13-,14?,16+,17-,18-/m1/s1
InChIKeyLUAWCHPVLNZUBL-NNXKPCMASA-N
XLogP3.70
TPSA96.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.63
LogP ≤ 53.70
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'}

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Frequently Asked Questions

What is the IUPAC name of (5R,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-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-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[(2S)-4-fluoro-1-prop-2-enoxycarbonylpyrrolidin-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 67837819) is (5R,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-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-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-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-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-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](C)O[Si](C)(C)C(C)(C)C)[C@H]2C1.
What is the InChIKey of (5R,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-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 LUAWCHPVLNZUBL-NNXKPCMASA-N. The full InChI is InChI=1S/C23H35FN2O6Si/c1-8-9-31-22(30)25-12-14(24)10-16(25)15-11-17-18(20(27)26(17)19(15)21(28)29)13(2)32-33(6,7)23(3,4)5/h8,13-14,16-18H,1,9-12H2,2-7H3,(H,28,29)/t13-,14?,16+,17-,18-/m1/s1.
What are the key properties of (5R,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-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-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-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 3.70, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-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 67837819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).