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

C21H29F3N2O5S — CID 90269307

IUPACtert-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
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)C(F)(F)F)[C@H]1OCC=C
InChIInChI=1S/C21H29F3N2O5S/c1-8-10-28-15-13-17(32-18(25-13)26(7)19(27)31-20(4,5)6)30-14(12(3)21(22,23)24)16(15)29-11-9-2/h8-9,13-17H,1-3,10-11H2,4-7H3/t13-,14-,15-,16-,17-/m1/s1
InChIKeyZYPZNRMQIAPTGM-WRQOLXDDSA-N
MW478.53 g/mol
LogP4.31
Rot. Bonds7

About 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

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 (PubChem CID 90269307) has the molecular formula C21H29F3N2O5S and a molecular weight of 478.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID90269307
Molecular FormulaC21H29F3N2O5S
Molecular Weight478.53 g/mol
Exact Mass478.17
IUPAC Nametert-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
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)C(F)(F)F)[C@H]1OCC=C
InChIInChI=1S/C21H29F3N2O5S/c1-8-10-28-15-13-17(32-18(25-13)26(7)19(27)31-20(4,5)6)30-14(12(3)21(22,23)24)16(15)29-11-9-2/h8-9,13-17H,1-3,10-11H2,4-7H3/t13-,14-,15-,16-,17-/m1/s1
InChIKeyZYPZNRMQIAPTGM-WRQOLXDDSA-N
XLogP4.31
TPSA69.59 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.53
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 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)C(F)(F)F)[C@H]1OCC=C.
What is the InChIKey of 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?
The InChIKey is ZYPZNRMQIAPTGM-WRQOLXDDSA-N. The full InChI is InChI=1S/C21H29F3N2O5S/c1-8-10-28-15-13-17(32-18(25-13)26(7)19(27)31-20(4,5)6)30-14(12(3)21(22,23)24)16(15)29-11-9-2/h8-9,13-17H,1-3,10-11H2,4-7H3/t13-,14-,15-,16-,17-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 478.53 g/mol, XLogP of 4.31, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 90269307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).