tert-butyl N-[(3aR,5R,6S,7R,7aR)-6,7-dibutoxy-5-(2,2,2-trifluoro-1-hydroxyethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-methylcarbamate

C22H37F3N2O6S — CID 118131720

IUPACtert-butyl N-[(3aR,5R,6S,7R,7aR)-6,7-dibutoxy-5-(2,2,2-trifluoro-1-hydroxyethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-methylcarbamate
SMILESCCCCO[C@@H]1[C@H]2N=C(N(C)C(=O)OC(C)(C)C)S[C@H]2O[C@H](C(O)C(F)(F)F)[C@H]1OCCCC
InChIInChI=1S/C22H37F3N2O6S/c1-7-9-11-30-14-13-18(34-19(26-13)27(6)20(29)33-21(3,4)5)32-16(17(28)22(23,24)25)15(14)31-12-10-8-2/h13-18,28H,7-12H2,1-6H3/t13-,14-,15+,16+,17?,18-/m1/s1
InChIKeyDOWYTHNBLKGYDX-NVTHBOGBSA-N
MW514.61 g/mol
LogP4.34
Rot. Bonds9

About tert-butyl N-[(3aR,5R,6S,7R,7aR)-6,7-dibutoxy-5-(2,2,2-trifluoro-1-hydroxyethyl)-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)-6,7-dibutoxy-5-(2,2,2-trifluoro-1-hydroxyethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-methylcarbamate (PubChem CID 118131720) has the molecular formula C22H37F3N2O6S and a molecular weight of 514.61 g/mol. Its IUPAC name is tert-butyl N-[(3aR,5R,6S,7R,7aR)-6,7-dibutoxy-5-(2,2,2-trifluoro-1-hydroxyethyl)-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)-6,7-dibutoxy-5-(2,2,2-trifluoro-1-hydroxyethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-methylcarbamate
PubChem CID118131720
Molecular FormulaC22H37F3N2O6S
Molecular Weight514.61 g/mol
Exact Mass514.23
IUPAC Nametert-butyl N-[(3aR,5R,6S,7R,7aR)-6,7-dibutoxy-5-(2,2,2-trifluoro-1-hydroxyethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-methylcarbamate
SMILESCCCCO[C@@H]1[C@H]2N=C(N(C)C(=O)OC(C)(C)C)S[C@H]2O[C@H](C(O)C(F)(F)F)[C@H]1OCCCC
InChIInChI=1S/C22H37F3N2O6S/c1-7-9-11-30-14-13-18(34-19(26-13)27(6)20(29)33-21(3,4)5)32-16(17(28)22(23,24)25)15(14)31-12-10-8-2/h13-18,28H,7-12H2,1-6H3/t13-,14-,15+,16+,17?,18-/m1/s1
InChIKeyDOWYTHNBLKGYDX-NVTHBOGBSA-N
XLogP4.34
TPSA89.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.61
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(3aR,5R,6S,7R,7aR)-6,7-dibutoxy-5-(2,2,2-trifluoro-1-hydroxyethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-methylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3aR,5R,6S,7R,7aR)-6,7-dibutoxy-5-(2,2,2-trifluoro-1-hydroxyethyl)-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)-6,7-dibutoxy-5-(2,2,2-trifluoro-1-hydroxyethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-methylcarbamate (CID 118131720) is tert-butyl N-[(3aR,5R,6S,7R,7aR)-6,7-dibutoxy-5-(2,2,2-trifluoro-1-hydroxyethyl)-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)-6,7-dibutoxy-5-(2,2,2-trifluoro-1-hydroxyethyl)-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)-6,7-dibutoxy-5-(2,2,2-trifluoro-1-hydroxyethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-methylcarbamate is CCCCO[C@@H]1[C@H]2N=C(N(C)C(=O)OC(C)(C)C)S[C@H]2O[C@H](C(O)C(F)(F)F)[C@H]1OCCCC.
What is the InChIKey of tert-butyl N-[(3aR,5R,6S,7R,7aR)-6,7-dibutoxy-5-(2,2,2-trifluoro-1-hydroxyethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-methylcarbamate?
The InChIKey is DOWYTHNBLKGYDX-NVTHBOGBSA-N. The full InChI is InChI=1S/C22H37F3N2O6S/c1-7-9-11-30-14-13-18(34-19(26-13)27(6)20(29)33-21(3,4)5)32-16(17(28)22(23,24)25)15(14)31-12-10-8-2/h13-18,28H,7-12H2,1-6H3/t13-,14-,15+,16+,17?,18-/m1/s1.
What are the key properties of tert-butyl N-[(3aR,5R,6S,7R,7aR)-6,7-dibutoxy-5-(2,2,2-trifluoro-1-hydroxyethyl)-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)-6,7-dibutoxy-5-(2,2,2-trifluoro-1-hydroxyethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-methylcarbamate has a molecular weight of 514.61 g/mol, XLogP of 4.34, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3aR,5R,6S,7R,7aR)-6,7-dibutoxy-5-(2,2,2-trifluoro-1-hydroxyethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-methylcarbamate is sourced from PubChem (CID 118131720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).