[(3aR,5R,6R,7R,7aR)-6,7-bis(prop-2-enoxy)-5-(3,3,3-trifluoroprop-1-en-2-yl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-methylcarbamic acid

C17H21F3N2O5S — CID 90257660

IUPAC[(3aR,5R,6R,7R,7aR)-6,7-bis(prop-2-enoxy)-5-(3,3,3-trifluoroprop-1-en-2-yl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-methylcarbamic acid
SMILESC=CCO[C@@H]1[C@H]2N=C(N(C)C(=O)O)S[C@H]2O[C@H](C(=C)C(F)(F)F)[C@H]1OCC=C
InChIInChI=1S/C17H21F3N2O5S/c1-5-7-25-12-10-14(28-15(21-10)22(4)16(23)24)27-11(9(3)17(18,19)20)13(12)26-8-6-2/h5-6,10-14H,1-3,7-8H2,4H3,(H,23,24)/t10-,11-,12-,13-,14-/m1/s1
InChIKeyLXNLWEXOEHUVHS-DHGKCCLASA-N
MW422.43 g/mol
LogP3.05
Rot. Bonds7

About [(3aR,5R,6R,7R,7aR)-6,7-bis(prop-2-enoxy)-5-(3,3,3-trifluoroprop-1-en-2-yl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-methylcarbamic acid

[(3aR,5R,6R,7R,7aR)-6,7-bis(prop-2-enoxy)-5-(3,3,3-trifluoroprop-1-en-2-yl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-methylcarbamic acid (PubChem CID 90257660) has the molecular formula C17H21F3N2O5S and a molecular weight of 422.43 g/mol. Its IUPAC name is [(3aR,5R,6R,7R,7aR)-6,7-bis(prop-2-enoxy)-5-(3,3,3-trifluoroprop-1-en-2-yl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-methylcarbamic acid.

Molecular Properties

Compound Name[(3aR,5R,6R,7R,7aR)-6,7-bis(prop-2-enoxy)-5-(3,3,3-trifluoroprop-1-en-2-yl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-methylcarbamic acid
PubChem CID90257660
Molecular FormulaC17H21F3N2O5S
Molecular Weight422.43 g/mol
Exact Mass422.11
IUPAC Name[(3aR,5R,6R,7R,7aR)-6,7-bis(prop-2-enoxy)-5-(3,3,3-trifluoroprop-1-en-2-yl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-methylcarbamic acid
SMILESC=CCO[C@@H]1[C@H]2N=C(N(C)C(=O)O)S[C@H]2O[C@H](C(=C)C(F)(F)F)[C@H]1OCC=C
InChIInChI=1S/C17H21F3N2O5S/c1-5-7-25-12-10-14(28-15(21-10)22(4)16(23)24)27-11(9(3)17(18,19)20)13(12)26-8-6-2/h5-6,10-14H,1-3,7-8H2,4H3,(H,23,24)/t10-,11-,12-,13-,14-/m1/s1
InChIKeyLXNLWEXOEHUVHS-DHGKCCLASA-N
XLogP3.05
TPSA80.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.43
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(3aR,5R,6R,7R,7aR)-6,7-bis(prop-2-enoxy)-5-(3,3,3-trifluoroprop-1-en-2-yl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-methylcarbamic acid with MolForge

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Related Compounds

[(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]-methylcarbamic acid
CID 69081443
tert-butyl (3aR,5S,6S,7R,7aR)-6,7-bis(allyloxy)-5-((S)-1,1,1-trifluoro-2-hydroxypropan-2-yl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d]thiazol-2-yl(methyl)carbamate
CID 86701119
tert-butyl N-[(3aR,5R,6R,7R,7aR)-7-fluoro-5-(2-hydroxyethyl)-6-prop-2-enoxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-prop-2-enylcarbamate
CID 89315810
tert-butyl N-[(3aR,5S,6S,7R,7aR)-6,7-bis(prop-2-enoxy)-5-(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 89893533
[(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]-methylcarbamic acid
CID 90010682
[(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]-ethylcarbamic acid
CID 90010880
tert-butyl N-[(3aR,5R,6R,7R,7aR)-6,7-bis(prop-2-enoxy)-5-(3,3,3-trifluoroprop-1-en-2-yl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-methylcarbamate
CID 90269307
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-methylcarbamate
CID 118131722
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
tert-butyl (3aR,5R,6S,7R,7aR)-6,7-bis(allyloxy)-5-((R)-2,2,2-trifluoro-1-hydroxyethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d]thiazol-2-yl(methyl)carbamate
CID 131742607
tert-butyl (3aR,5R,6S,7R,7aR)-6,7-bis(allyloxy)-5-((R)-2,2,2-trifluoro-1-hydroxyethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d]thiazol-2-yl(ethyl)carbamate
CID 131742609
(3aR,5R,6S,7R,7aR)-2-(dimethylamino)-5-(3,3,3-trifluoroprop-1-en-2-yl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
CID 134402852

Frequently Asked Questions

What is the IUPAC name of [(3aR,5R,6R,7R,7aR)-6,7-bis(prop-2-enoxy)-5-(3,3,3-trifluoroprop-1-en-2-yl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-methylcarbamic acid?
The IUPAC name of [(3aR,5R,6R,7R,7aR)-6,7-bis(prop-2-enoxy)-5-(3,3,3-trifluoroprop-1-en-2-yl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-methylcarbamic acid (CID 90257660) is [(3aR,5R,6R,7R,7aR)-6,7-bis(prop-2-enoxy)-5-(3,3,3-trifluoroprop-1-en-2-yl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-methylcarbamic acid.
What is the SMILES notation for [(3aR,5R,6R,7R,7aR)-6,7-bis(prop-2-enoxy)-5-(3,3,3-trifluoroprop-1-en-2-yl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-methylcarbamic acid?
The canonical SMILES for [(3aR,5R,6R,7R,7aR)-6,7-bis(prop-2-enoxy)-5-(3,3,3-trifluoroprop-1-en-2-yl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-methylcarbamic acid is C=CCO[C@@H]1[C@H]2N=C(N(C)C(=O)O)S[C@H]2O[C@H](C(=C)C(F)(F)F)[C@H]1OCC=C.
What is the InChIKey of [(3aR,5R,6R,7R,7aR)-6,7-bis(prop-2-enoxy)-5-(3,3,3-trifluoroprop-1-en-2-yl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-methylcarbamic acid?
The InChIKey is LXNLWEXOEHUVHS-DHGKCCLASA-N. The full InChI is InChI=1S/C17H21F3N2O5S/c1-5-7-25-12-10-14(28-15(21-10)22(4)16(23)24)27-11(9(3)17(18,19)20)13(12)26-8-6-2/h5-6,10-14H,1-3,7-8H2,4H3,(H,23,24)/t10-,11-,12-,13-,14-/m1/s1.
What are the key properties of [(3aR,5R,6R,7R,7aR)-6,7-bis(prop-2-enoxy)-5-(3,3,3-trifluoroprop-1-en-2-yl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-methylcarbamic acid?
[(3aR,5R,6R,7R,7aR)-6,7-bis(prop-2-enoxy)-5-(3,3,3-trifluoroprop-1-en-2-yl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-methylcarbamic acid has a molecular weight of 422.43 g/mol, XLogP of 3.05, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,5R,6R,7R,7aR)-6,7-bis(prop-2-enoxy)-5-(3,3,3-trifluoroprop-1-en-2-yl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-methylcarbamic acid is sourced from PubChem (CID 90257660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).