tert-butyl N-[(3aR,5R,6R,7R,7aR)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-fluoro-6-hydroxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-prop-2-enylcarbamate

C21H37FN2O5SSi — CID 89315789

IUPACtert-butyl N-[(3aR,5R,6R,7R,7aR)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-fluoro-6-hydroxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-prop-2-enylcarbamate
SMILESC=CCN(C(=O)OC(C)(C)C)C1=N[C@@H]2[C@@H](F)[C@H](O)[C@@H](CO[Si](C)(C)C(C)(C)C)O[C@@H]2S1
InChIInChI=1S/C21H37FN2O5SSi/c1-10-11-24(19(26)29-20(2,3)4)18-23-15-14(22)16(25)13(28-17(15)30-18)12-27-31(8,9)21(5,6)7/h10,13-17,25H,1,11-12H2,2-9H3/t13-,14-,15-,16-,17-/m1/s1
InChIKeyIBRKNPBWMGFRBQ-WRQOLXDDSA-N
MW476.69 g/mol
LogP4.33
Rot. Bonds5

About tert-butyl N-[(3aR,5R,6R,7R,7aR)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-fluoro-6-hydroxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-prop-2-enylcarbamate

tert-butyl N-[(3aR,5R,6R,7R,7aR)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-fluoro-6-hydroxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-prop-2-enylcarbamate (PubChem CID 89315789) has the molecular formula C21H37FN2O5SSi and a molecular weight of 476.69 g/mol. Its IUPAC name is tert-butyl N-[(3aR,5R,6R,7R,7aR)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-fluoro-6-hydroxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-prop-2-enylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(3aR,5R,6R,7R,7aR)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-fluoro-6-hydroxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-prop-2-enylcarbamate
PubChem CID89315789
Molecular FormulaC21H37FN2O5SSi
Molecular Weight476.69 g/mol
Exact Mass476.22
IUPAC Nametert-butyl N-[(3aR,5R,6R,7R,7aR)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-fluoro-6-hydroxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-prop-2-enylcarbamate
SMILESC=CCN(C(=O)OC(C)(C)C)C1=N[C@@H]2[C@@H](F)[C@H](O)[C@@H](CO[Si](C)(C)C(C)(C)C)O[C@@H]2S1
InChIInChI=1S/C21H37FN2O5SSi/c1-10-11-24(19(26)29-20(2,3)4)18-23-15-14(22)16(25)13(28-17(15)30-18)12-27-31(8,9)21(5,6)7/h10,13-17,25H,1,11-12H2,2-9H3/t13-,14-,15-,16-,17-/m1/s1
InChIKeyIBRKNPBWMGFRBQ-WRQOLXDDSA-N
XLogP4.33
TPSA80.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.69
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 tert-butyl N-[(3aR,5R,6R,7R,7aR)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-fluoro-6-hydroxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-prop-2-enylcarbamate?
The IUPAC name of tert-butyl N-[(3aR,5R,6R,7R,7aR)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-fluoro-6-hydroxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-prop-2-enylcarbamate (CID 89315789) is tert-butyl N-[(3aR,5R,6R,7R,7aR)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-fluoro-6-hydroxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-prop-2-enylcarbamate.
What is the SMILES notation for tert-butyl N-[(3aR,5R,6R,7R,7aR)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-fluoro-6-hydroxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-prop-2-enylcarbamate?
The canonical SMILES for tert-butyl N-[(3aR,5R,6R,7R,7aR)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-fluoro-6-hydroxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-prop-2-enylcarbamate is C=CCN(C(=O)OC(C)(C)C)C1=N[C@@H]2[C@@H](F)[C@H](O)[C@@H](CO[Si](C)(C)C(C)(C)C)O[C@@H]2S1.
What is the InChIKey of tert-butyl N-[(3aR,5R,6R,7R,7aR)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-fluoro-6-hydroxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-prop-2-enylcarbamate?
The InChIKey is IBRKNPBWMGFRBQ-WRQOLXDDSA-N. The full InChI is InChI=1S/C21H37FN2O5SSi/c1-10-11-24(19(26)29-20(2,3)4)18-23-15-14(22)16(25)13(28-17(15)30-18)12-27-31(8,9)21(5,6)7/h10,13-17,25H,1,11-12H2,2-9H3/t13-,14-,15-,16-,17-/m1/s1.
What are the key properties of tert-butyl N-[(3aR,5R,6R,7R,7aR)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-fluoro-6-hydroxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-prop-2-enylcarbamate?
tert-butyl N-[(3aR,5R,6R,7R,7aR)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-fluoro-6-hydroxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-prop-2-enylcarbamate has a molecular weight of 476.69 g/mol, XLogP of 4.33, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3aR,5R,6R,7R,7aR)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-fluoro-6-hydroxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-prop-2-enylcarbamate is sourced from PubChem (CID 89315789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).