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

C21H31F3N2O6S — CID 86701119

IUPACtert-butyl N-[(3aR,5S,6S,7R,7aR)-6,7-bis(prop-2-enoxy)-5-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-methylcarbamate
SMILESC=CCO[C@@H]1[C@H]2N=C(N(C)C(=O)OC(C)(C)C)S[C@H]2O[C@H]([C@](C)(O)C(F)(F)F)[C@H]1OCC=C
InChIInChI=1S/C21H31F3N2O6S/c1-8-10-29-13-12-16(33-17(25-12)26(7)18(27)32-19(3,4)5)31-15(14(13)30-11-9-2)20(6,28)21(22,23)24/h8-9,12-16,28H,1-2,10-11H2,3-7H3/t12-,13-,14+,15+,16-,20+/m1/s1
InChIKeyQZWXNBCZCYOXJH-SHRPEWESSA-N
MW496.55 g/mol
LogP3.51
Rot. Bonds7

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

tert-butyl N-[(3aR,5S,6S,7R,7aR)-6,7-bis(prop-2-enoxy)-5-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-methylcarbamate (PubChem CID 86701119) has the molecular formula C21H31F3N2O6S and a molecular weight of 496.55 g/mol. Its IUPAC name is tert-butyl N-[(3aR,5S,6S,7R,7aR)-6,7-bis(prop-2-enoxy)-5-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(3aR,5S,6S,7R,7aR)-6,7-bis(prop-2-enoxy)-5-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-methylcarbamate
PubChem CID86701119
Molecular FormulaC21H31F3N2O6S
Molecular Weight496.55 g/mol
Exact Mass496.19
IUPAC Nametert-butyl N-[(3aR,5S,6S,7R,7aR)-6,7-bis(prop-2-enoxy)-5-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-methylcarbamate
SMILESC=CCO[C@@H]1[C@H]2N=C(N(C)C(=O)OC(C)(C)C)S[C@H]2O[C@H]([C@](C)(O)C(F)(F)F)[C@H]1OCC=C
InChIInChI=1S/C21H31F3N2O6S/c1-8-10-29-13-12-16(33-17(25-12)26(7)18(27)32-19(3,4)5)31-15(14(13)30-11-9-2)20(6,28)21(22,23)24/h8-9,12-16,28H,1-2,10-11H2,3-7H3/t12-,13-,14+,15+,16-,20+/m1/s1
InChIKeyQZWXNBCZCYOXJH-SHRPEWESSA-N
XLogP3.51
TPSA89.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.55
LogP ≤ 53.51
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,5S,6S,7R,7aR)-6,7-bis(prop-2-enoxy)-5-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-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,5S,6S,7R,7aR)-6,7-bis(prop-2-enoxy)-5-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-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,5S,6S,7R,7aR)-6,7-bis(prop-2-enoxy)-5-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-methylcarbamate (CID 86701119) is tert-butyl N-[(3aR,5S,6S,7R,7aR)-6,7-bis(prop-2-enoxy)-5-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-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,5S,6S,7R,7aR)-6,7-bis(prop-2-enoxy)-5-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-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,5S,6S,7R,7aR)-6,7-bis(prop-2-enoxy)-5-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-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]2N=C(N(C)C(=O)OC(C)(C)C)S[C@H]2O[C@H]([C@](C)(O)C(F)(F)F)[C@H]1OCC=C.
What is the InChIKey of tert-butyl N-[(3aR,5S,6S,7R,7aR)-6,7-bis(prop-2-enoxy)-5-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-methylcarbamate?
The InChIKey is QZWXNBCZCYOXJH-SHRPEWESSA-N. The full InChI is InChI=1S/C21H31F3N2O6S/c1-8-10-29-13-12-16(33-17(25-12)26(7)18(27)32-19(3,4)5)31-15(14(13)30-11-9-2)20(6,28)21(22,23)24/h8-9,12-16,28H,1-2,10-11H2,3-7H3/t12-,13-,14+,15+,16-,20+/m1/s1.
What are the key properties of tert-butyl N-[(3aR,5S,6S,7R,7aR)-6,7-bis(prop-2-enoxy)-5-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-methylcarbamate?
tert-butyl N-[(3aR,5S,6S,7R,7aR)-6,7-bis(prop-2-enoxy)-5-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-methylcarbamate has a molecular weight of 496.55 g/mol, XLogP of 3.51, 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,5S,6S,7R,7aR)-6,7-bis(prop-2-enoxy)-5-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-methylcarbamate is sourced from PubChem (CID 86701119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).