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

C20H29F3N2O6S — CID 131742607

IUPACtert-butyl N-[(3aR,5R,6S,7R,7aR)-6,7-bis(prop-2-enoxy)-5-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-methylcarbamate
SMILESC=CCO[C@H]1[C@H](OCC=C)[C@H]2N=C(N(C)C(=O)OC(C)(C)C)S[C@H]2O[C@@H]1[C@@H](O)C(F)(F)F
InChIInChI=1S/C20H29F3N2O6S/c1-7-9-28-12-11-16(32-17(24-11)25(6)18(27)31-19(3,4)5)30-14(13(12)29-10-8-2)15(26)20(21,22)23/h7-8,11-16,26H,1-2,9-10H2,3-6H3/t11-,12-,13+,14+,15-,16-/m1/s1
InChIKeyDIZFRAZWTFQTPA-OWDFPOFWSA-N
MW482.52 g/mol
LogP3.12
Rot. Bonds7

About tert-butyl N-[(3aR,5R,6S,7R,7aR)-6,7-bis(prop-2-enoxy)-5-[(1R)-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-bis(prop-2-enoxy)-5-[(1R)-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 131742607) has the molecular formula C20H29F3N2O6S and a molecular weight of 482.52 g/mol. Its IUPAC name is tert-butyl N-[(3aR,5R,6S,7R,7aR)-6,7-bis(prop-2-enoxy)-5-[(1R)-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-bis(prop-2-enoxy)-5-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-methylcarbamate
PubChem CID131742607
Molecular FormulaC20H29F3N2O6S
Molecular Weight482.52 g/mol
Exact Mass482.17
IUPAC Nametert-butyl N-[(3aR,5R,6S,7R,7aR)-6,7-bis(prop-2-enoxy)-5-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-methylcarbamate
SMILESC=CCO[C@H]1[C@H](OCC=C)[C@H]2N=C(N(C)C(=O)OC(C)(C)C)S[C@H]2O[C@@H]1[C@@H](O)C(F)(F)F
InChIInChI=1S/C20H29F3N2O6S/c1-7-9-28-12-11-16(32-17(24-11)25(6)18(27)31-19(3,4)5)30-14(13(12)29-10-8-2)15(26)20(21,22)23/h7-8,11-16,26H,1-2,9-10H2,3-6H3/t11-,12-,13+,14+,15-,16-/m1/s1
InChIKeyDIZFRAZWTFQTPA-OWDFPOFWSA-N
XLogP3.12
TPSA89.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.52
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(3aR,5R,6S,7R,7aR)-6,7-bis(prop-2-enoxy)-5-[(1R)-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-bis(prop-2-enoxy)-5-[(1R)-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-bis(prop-2-enoxy)-5-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-methylcarbamate (CID 131742607) is tert-butyl N-[(3aR,5R,6S,7R,7aR)-6,7-bis(prop-2-enoxy)-5-[(1R)-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-bis(prop-2-enoxy)-5-[(1R)-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-bis(prop-2-enoxy)-5-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-methylcarbamate is C=CCO[C@H]1[C@H](OCC=C)[C@H]2N=C(N(C)C(=O)OC(C)(C)C)S[C@H]2O[C@@H]1[C@@H](O)C(F)(F)F.
What is the InChIKey of tert-butyl N-[(3aR,5R,6S,7R,7aR)-6,7-bis(prop-2-enoxy)-5-[(1R)-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 DIZFRAZWTFQTPA-OWDFPOFWSA-N. The full InChI is InChI=1S/C20H29F3N2O6S/c1-7-9-28-12-11-16(32-17(24-11)25(6)18(27)31-19(3,4)5)30-14(13(12)29-10-8-2)15(26)20(21,22)23/h7-8,11-16,26H,1-2,9-10H2,3-6H3/t11-,12-,13+,14+,15-,16-/m1/s1.
What are the key properties of tert-butyl N-[(3aR,5R,6S,7R,7aR)-6,7-bis(prop-2-enoxy)-5-[(1R)-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-bis(prop-2-enoxy)-5-[(1R)-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 482.52 g/mol, XLogP of 3.12, 7 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-bis(prop-2-enoxy)-5-[(1R)-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 131742607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).