tert-butyl N-[(3aR,5R,6S,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-methylcarbamate

C19H35FN2O5SSi — CID 123531982

IUPACtert-butyl N-[(3aR,5R,6S,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-methylcarbamate
SMILESCN(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/C19H35FN2O5SSi/c1-18(2,3)27-17(24)22(7)16-21-13-12(20)14(23)11(26-15(13)28-16)10-25-29(8,9)19(4,5)6/h11-15,23H,10H2,1-9H3/t11-,12-,13-,14+,15-/m1/s1
InChIKeyPGACXQGDYVDSOG-ARILJUKYSA-N
MW450.65 g/mol
LogP3.77
Rot. Bonds3

About tert-butyl N-[(3aR,5R,6S,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-methylcarbamate

tert-butyl N-[(3aR,5R,6S,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-methylcarbamate (PubChem CID 123531982) has the molecular formula C19H35FN2O5SSi and a molecular weight of 450.65 g/mol. Its IUPAC name is tert-butyl N-[(3aR,5R,6S,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-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(3aR,5R,6S,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-methylcarbamate
PubChem CID123531982
Molecular FormulaC19H35FN2O5SSi
Molecular Weight450.65 g/mol
Exact Mass450.20
IUPAC Nametert-butyl N-[(3aR,5R,6S,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-methylcarbamate
SMILESCN(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/C19H35FN2O5SSi/c1-18(2,3)27-17(24)22(7)16-21-13-12(20)14(23)11(26-15(13)28-16)10-25-29(8,9)19(4,5)6/h11-15,23H,10H2,1-9H3/t11-,12-,13-,14+,15-/m1/s1
InChIKeyPGACXQGDYVDSOG-ARILJUKYSA-N
XLogP3.77
TPSA80.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.65
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3aR,5R,6S,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-methylcarbamate?
The IUPAC name of tert-butyl N-[(3aR,5R,6S,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-methylcarbamate (CID 123531982) is tert-butyl N-[(3aR,5R,6S,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-methylcarbamate.
What is the SMILES notation for tert-butyl N-[(3aR,5R,6S,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-methylcarbamate?
The canonical SMILES for tert-butyl N-[(3aR,5R,6S,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-methylcarbamate is CN(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,6S,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-methylcarbamate?
The InChIKey is PGACXQGDYVDSOG-ARILJUKYSA-N. The full InChI is InChI=1S/C19H35FN2O5SSi/c1-18(2,3)27-17(24)22(7)16-21-13-12(20)14(23)11(26-15(13)28-16)10-25-29(8,9)19(4,5)6/h11-15,23H,10H2,1-9H3/t11-,12-,13-,14+,15-/m1/s1.
What are the key properties of tert-butyl N-[(3aR,5R,6S,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-methylcarbamate?
tert-butyl N-[(3aR,5R,6S,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-methylcarbamate has a molecular weight of 450.65 g/mol, XLogP of 3.77, 3 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,6S,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-methylcarbamate is sourced from PubChem (CID 123531982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).