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

C20H30N2O6S — CID 118131745

IUPACtert-butyl N-[(3aR,5S,6S,7R,7aR)-5-formyl-6,7-bis(prop-2-enoxy)-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@H]1OCC=C
InChIInChI=1S/C20H30N2O6S/c1-7-10-25-15-13(12-23)27-17-14(16(15)26-11-8-2)21-18(29-17)22(9-3)19(24)28-20(4,5)6/h7-8,12-17H,1-2,9-11H2,3-6H3/t13-,14-,15-,16-,17-/m1/s1
InChIKeyCGXKWGHKINGTAU-WRQOLXDDSA-N
MW426.54 g/mol
LogP2.78
Rot. Bonds8

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

tert-butyl N-[(3aR,5S,6S,7R,7aR)-5-formyl-6,7-bis(prop-2-enoxy)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-ethylcarbamate (PubChem CID 118131745) has the molecular formula C20H30N2O6S and a molecular weight of 426.54 g/mol. Its IUPAC name is tert-butyl N-[(3aR,5S,6S,7R,7aR)-5-formyl-6,7-bis(prop-2-enoxy)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-ethylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(3aR,5S,6S,7R,7aR)-5-formyl-6,7-bis(prop-2-enoxy)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-ethylcarbamate
PubChem CID118131745
Molecular FormulaC20H30N2O6S
Molecular Weight426.54 g/mol
Exact Mass426.18
IUPAC Nametert-butyl N-[(3aR,5S,6S,7R,7aR)-5-formyl-6,7-bis(prop-2-enoxy)-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@H]1OCC=C
InChIInChI=1S/C20H30N2O6S/c1-7-10-25-15-13(12-23)27-17-14(16(15)26-11-8-2)21-18(29-17)22(9-3)19(24)28-20(4,5)6/h7-8,12-17H,1-2,9-11H2,3-6H3/t13-,14-,15-,16-,17-/m1/s1
InChIKeyCGXKWGHKINGTAU-WRQOLXDDSA-N
XLogP2.78
TPSA86.66 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.54
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3aR,5S,6S,7R,7aR)-5-formyl-6,7-bis(prop-2-enoxy)-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,5S,6S,7R,7aR)-5-formyl-6,7-bis(prop-2-enoxy)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-ethylcarbamate (CID 118131745) is tert-butyl N-[(3aR,5S,6S,7R,7aR)-5-formyl-6,7-bis(prop-2-enoxy)-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,5S,6S,7R,7aR)-5-formyl-6,7-bis(prop-2-enoxy)-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,5S,6S,7R,7aR)-5-formyl-6,7-bis(prop-2-enoxy)-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@H]1OCC=C.
What is the InChIKey of tert-butyl N-[(3aR,5S,6S,7R,7aR)-5-formyl-6,7-bis(prop-2-enoxy)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-ethylcarbamate?
The InChIKey is CGXKWGHKINGTAU-WRQOLXDDSA-N. The full InChI is InChI=1S/C20H30N2O6S/c1-7-10-25-15-13(12-23)27-17-14(16(15)26-11-8-2)21-18(29-17)22(9-3)19(24)28-20(4,5)6/h7-8,12-17H,1-2,9-11H2,3-6H3/t13-,14-,15-,16-,17-/m1/s1.
What are the key properties of tert-butyl N-[(3aR,5S,6S,7R,7aR)-5-formyl-6,7-bis(prop-2-enoxy)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-ethylcarbamate?
tert-butyl N-[(3aR,5S,6S,7R,7aR)-5-formyl-6,7-bis(prop-2-enoxy)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-ethylcarbamate has a molecular weight of 426.54 g/mol, XLogP of 2.78, 8 rotatable bonds, 0 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)-5-formyl-6,7-bis(prop-2-enoxy)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-ethylcarbamate is sourced from PubChem (CID 118131745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).