tert-butyl N-[(3aR,5S,6R,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-5-(difluoromethyl)-6-hydroxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-ethylcarbamate

C20H36F2N2O5SSi — CID 67981942

IUPACtert-butyl N-[(3aR,5S,6R,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-5-(difluoromethyl)-6-hydroxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-ethylcarbamate
SMILESCCN(C(=O)OC(C)(C)C)C1=N[C@@H]2[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](C(F)F)O[C@@H]2S1
InChIInChI=1S/C20H36F2N2O5SSi/c1-10-24(18(26)28-19(2,3)4)17-23-11-13(29-31(8,9)20(5,6)7)12(25)14(15(21)22)27-16(11)30-17/h11-16,25H,10H2,1-9H3/t11-,12+,13-,14+,16-/m1/s1
InChIKeyBOODSMTXZRKVSN-YMSVYLFOSA-N
MW482.67 g/mol
LogP4.46
Rot. Bonds4

About tert-butyl N-[(3aR,5S,6R,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-5-(difluoromethyl)-6-hydroxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-ethylcarbamate

tert-butyl N-[(3aR,5S,6R,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-5-(difluoromethyl)-6-hydroxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-ethylcarbamate (PubChem CID 67981942) has the molecular formula C20H36F2N2O5SSi and a molecular weight of 482.67 g/mol. Its IUPAC name is tert-butyl N-[(3aR,5S,6R,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-5-(difluoromethyl)-6-hydroxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-ethylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(3aR,5S,6R,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-5-(difluoromethyl)-6-hydroxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-ethylcarbamate
PubChem CID67981942
Molecular FormulaC20H36F2N2O5SSi
Molecular Weight482.67 g/mol
Exact Mass482.21
IUPAC Nametert-butyl N-[(3aR,5S,6R,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-5-(difluoromethyl)-6-hydroxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-ethylcarbamate
SMILESCCN(C(=O)OC(C)(C)C)C1=N[C@@H]2[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](C(F)F)O[C@@H]2S1
InChIInChI=1S/C20H36F2N2O5SSi/c1-10-24(18(26)28-19(2,3)4)17-23-11-13(29-31(8,9)20(5,6)7)12(25)14(15(21)22)27-16(11)30-17/h11-16,25H,10H2,1-9H3/t11-,12+,13-,14+,16-/m1/s1
InChIKeyBOODSMTXZRKVSN-YMSVYLFOSA-N
XLogP4.46
TPSA80.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.67
LogP ≤ 54.46
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,5S,6R,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-5-(difluoromethyl)-6-hydroxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-ethylcarbamate?
The IUPAC name of tert-butyl N-[(3aR,5S,6R,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-5-(difluoromethyl)-6-hydroxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-ethylcarbamate (CID 67981942) is tert-butyl N-[(3aR,5S,6R,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-5-(difluoromethyl)-6-hydroxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-ethylcarbamate.
What is the SMILES notation for tert-butyl N-[(3aR,5S,6R,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-5-(difluoromethyl)-6-hydroxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-ethylcarbamate?
The canonical SMILES for tert-butyl N-[(3aR,5S,6R,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-5-(difluoromethyl)-6-hydroxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-ethylcarbamate is CCN(C(=O)OC(C)(C)C)C1=N[C@@H]2[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](C(F)F)O[C@@H]2S1.
What is the InChIKey of tert-butyl N-[(3aR,5S,6R,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-5-(difluoromethyl)-6-hydroxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-ethylcarbamate?
The InChIKey is BOODSMTXZRKVSN-YMSVYLFOSA-N. The full InChI is InChI=1S/C20H36F2N2O5SSi/c1-10-24(18(26)28-19(2,3)4)17-23-11-13(29-31(8,9)20(5,6)7)12(25)14(15(21)22)27-16(11)30-17/h11-16,25H,10H2,1-9H3/t11-,12+,13-,14+,16-/m1/s1.
What are the key properties of tert-butyl N-[(3aR,5S,6R,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-5-(difluoromethyl)-6-hydroxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-ethylcarbamate?
tert-butyl N-[(3aR,5S,6R,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-5-(difluoromethyl)-6-hydroxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-ethylcarbamate has a molecular weight of 482.67 g/mol, XLogP of 4.46, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3aR,5S,6R,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-5-(difluoromethyl)-6-hydroxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-ethylcarbamate is sourced from PubChem (CID 67981942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).