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

C21H31F3N2O6S — CID 118131746

IUPACtert-butyl N-[(3aR,5R,6S,7R,7aR)-6,7-bis(prop-2-enoxy)-5-(2,2,2-trifluoro-1-hydroxyethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-ethylcarbamate
SMILESC=CCO[C@@H]1[C@H]2N=C(N(CC)C(=O)OC(C)(C)C)S[C@H]2O[C@H](C(O)C(F)(F)F)[C@H]1OCC=C
InChIInChI=1S/C21H31F3N2O6S/c1-7-10-29-13-12-17(31-15(14(13)30-11-8-2)16(27)21(22,23)24)33-18(25-12)26(9-3)19(28)32-20(4,5)6/h7-8,12-17,27H,1-2,9-11H2,3-6H3/t12-,13-,14+,15+,16?,17-/m1/s1
InChIKeyZQTPMPBGEGHDFJ-IDGBBOHYSA-N
MW496.55 g/mol
LogP3.51
Rot. Bonds8

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

tert-butyl N-[(3aR,5R,6S,7R,7aR)-6,7-bis(prop-2-enoxy)-5-(2,2,2-trifluoro-1-hydroxyethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-ethylcarbamate (PubChem CID 118131746) has the molecular formula C21H31F3N2O6S and a molecular weight of 496.55 g/mol. Its IUPAC name is tert-butyl N-[(3aR,5R,6S,7R,7aR)-6,7-bis(prop-2-enoxy)-5-(2,2,2-trifluoro-1-hydroxyethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-ethylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(3aR,5R,6S,7R,7aR)-6,7-bis(prop-2-enoxy)-5-(2,2,2-trifluoro-1-hydroxyethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-ethylcarbamate
PubChem CID118131746
Molecular FormulaC21H31F3N2O6S
Molecular Weight496.55 g/mol
Exact Mass496.19
IUPAC Nametert-butyl N-[(3aR,5R,6S,7R,7aR)-6,7-bis(prop-2-enoxy)-5-(2,2,2-trifluoro-1-hydroxyethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-ethylcarbamate
SMILESC=CCO[C@@H]1[C@H]2N=C(N(CC)C(=O)OC(C)(C)C)S[C@H]2O[C@H](C(O)C(F)(F)F)[C@H]1OCC=C
InChIInChI=1S/C21H31F3N2O6S/c1-7-10-29-13-12-17(31-15(14(13)30-11-8-2)16(27)21(22,23)24)33-18(25-12)26(9-3)19(28)32-20(4,5)6/h7-8,12-17,27H,1-2,9-11H2,3-6H3/t12-,13-,14+,15+,16?,17-/m1/s1
InChIKeyZQTPMPBGEGHDFJ-IDGBBOHYSA-N
XLogP3.51
TPSA89.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
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,5R,6S,7R,7aR)-6,7-bis(prop-2-enoxy)-5-(2,2,2-trifluoro-1-hydroxyethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-ethylcarbamate with MolForge

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Related Compounds

tert-butyl N-[6,7-dihydroxy-5-(2,2,2-trifluoro-1-hydroxyethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-ethylcarbamate
CID 123983921
tert-butyl N-[(1R,2R,6R,8R,9S)-11,12-dimethoxy-11,12-dimethyl-8-(2,2,2-trifluoro-1-hydroxyethyl)-7,10,13-trioxa-5-thia-3-azatricyclo[7.4.0.02,6]tridec-3-en-4-yl]-N-ethylcarbamate
CID 69280867
tert-butyl N-[6,7-bis(phenylmethoxy)-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 123802975
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
tert-butyl N-[6,7-dihydroxy-5-(2,2,2-trifluoroethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-ethylcarbamate
CID 123194915
tert-butyl N-[(3aR,5R,6R,7S,7aR)-5-ethyl-6-methyl-7-prop-2-enoxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-methylcarbamate;tert-butyl N-[(3aR,5S,6S,7S,7aR)-5-(hydroxymethyl)-6-methyl-7-prop-2-enoxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-methylcarbamate
CID 159389064
tert-butyl N-[(3aR,5R,6S,7R,7aR)-6,7-dihydroxy-5-[(propan-2-ylamino)methyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-ethylcarbamate
CID 86713154
tert-butyl N-ethyl-N-[(1R,2R,6R,8S,9S)-8-formyl-11,12-dimethoxy-11,12-dimethyl-7,10,13-trioxa-5-thia-3-azatricyclo[7.4.0.02,6]tridec-3-en-4-yl]carbamate
CID 86701120
tert-butyl N-[(3aR,5S,6S,7S,7aR)-5-[1,1-difluoro-3-(4-methoxyphenyl)propyl]-6-methyl-7-prop-2-enoxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-methylcarbamate
CID 134401913
(3aR,5S,6S,7R,7aR)-2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6,7-dihydroxy-5-methyl-3a,6,7,7a-tetrahydropyrano[3,2-d][1,3]thiazole-5-carboxylic acid
CID 71271456
[(3aR,5R,6S,7R,7aR)-7-benzoyloxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-6-yl] benzoate
CID 71062094
[(3aR,5S,6S,7R,7aR)-5-acetyl-6,7-bis(prop-2-enoxy)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-methylcarbamic acid
CID 69084034

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3aR,5R,6S,7R,7aR)-6,7-bis(prop-2-enoxy)-5-(2,2,2-trifluoro-1-hydroxyethyl)-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,5R,6S,7R,7aR)-6,7-bis(prop-2-enoxy)-5-(2,2,2-trifluoro-1-hydroxyethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-ethylcarbamate (CID 118131746) is tert-butyl N-[(3aR,5R,6S,7R,7aR)-6,7-bis(prop-2-enoxy)-5-(2,2,2-trifluoro-1-hydroxyethyl)-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,5R,6S,7R,7aR)-6,7-bis(prop-2-enoxy)-5-(2,2,2-trifluoro-1-hydroxyethyl)-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,5R,6S,7R,7aR)-6,7-bis(prop-2-enoxy)-5-(2,2,2-trifluoro-1-hydroxyethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-ethylcarbamate is C=CCO[C@@H]1[C@H]2N=C(N(CC)C(=O)OC(C)(C)C)S[C@H]2O[C@H](C(O)C(F)(F)F)[C@H]1OCC=C.
What is the InChIKey of tert-butyl N-[(3aR,5R,6S,7R,7aR)-6,7-bis(prop-2-enoxy)-5-(2,2,2-trifluoro-1-hydroxyethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-ethylcarbamate?
The InChIKey is ZQTPMPBGEGHDFJ-IDGBBOHYSA-N. The full InChI is InChI=1S/C21H31F3N2O6S/c1-7-10-29-13-12-17(31-15(14(13)30-11-8-2)16(27)21(22,23)24)33-18(25-12)26(9-3)19(28)32-20(4,5)6/h7-8,12-17,27H,1-2,9-11H2,3-6H3/t12-,13-,14+,15+,16?,17-/m1/s1.
What are the key properties of tert-butyl N-[(3aR,5R,6S,7R,7aR)-6,7-bis(prop-2-enoxy)-5-(2,2,2-trifluoro-1-hydroxyethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-ethylcarbamate?
tert-butyl N-[(3aR,5R,6S,7R,7aR)-6,7-bis(prop-2-enoxy)-5-(2,2,2-trifluoro-1-hydroxyethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-ethylcarbamate has a molecular weight of 496.55 g/mol, XLogP of 3.51, 8 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-(2,2,2-trifluoro-1-hydroxyethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-ethylcarbamate is sourced from PubChem (CID 118131746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).