tert-butyl N-[(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]-N-methylcarbamate

C20H30N2O6S — CID 86701117

IUPACtert-butyl N-[(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]-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@H]1OCC=C
InChIInChI=1S/C20H30N2O6S/c1-8-10-25-15-13-17(27-14(12(3)23)16(15)26-11-9-2)29-18(21-13)22(7)19(24)28-20(4,5)6/h8-9,13-17H,1-2,10-11H2,3-7H3/t13-,14-,15-,16-,17-/m1/s1
InChIKeyCTBZQWXJFPZGMP-WRQOLXDDSA-N
MW426.54 g/mol
LogP2.78
Rot. Bonds7

About tert-butyl N-[(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]-N-methylcarbamate

tert-butyl N-[(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]-N-methylcarbamate (PubChem CID 86701117) 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-acetyl-6,7-bis(prop-2-enoxy)-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)-5-acetyl-6,7-bis(prop-2-enoxy)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-methylcarbamate
PubChem CID86701117
Molecular FormulaC20H30N2O6S
Molecular Weight426.54 g/mol
Exact Mass426.18
IUPAC Nametert-butyl N-[(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]-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@H]1OCC=C
InChIInChI=1S/C20H30N2O6S/c1-8-10-25-15-13-17(27-14(12(3)23)16(15)26-11-9-2)29-18(21-13)22(7)19(24)28-20(4,5)6/h8-9,13-17H,1-2,10-11H2,3-7H3/t13-,14-,15-,16-,17-/m1/s1
InChIKeyCTBZQWXJFPZGMP-WRQOLXDDSA-N
XLogP2.78
TPSA86.66 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
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': 'isolated_alkene', 'substructure': 'N/A'}

Analyze tert-butyl N-[(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]-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)-5-acetyl-6,7-bis(prop-2-enoxy)-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)-5-acetyl-6,7-bis(prop-2-enoxy)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-methylcarbamate (CID 86701117) is tert-butyl N-[(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]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[(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]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[(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]-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@H]1OCC=C.
What is the InChIKey of tert-butyl N-[(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]-N-methylcarbamate?
The InChIKey is CTBZQWXJFPZGMP-WRQOLXDDSA-N. The full InChI is InChI=1S/C20H30N2O6S/c1-8-10-25-15-13-17(27-14(12(3)23)16(15)26-11-9-2)29-18(21-13)22(7)19(24)28-20(4,5)6/h8-9,13-17H,1-2,10-11H2,3-7H3/t13-,14-,15-,16-,17-/m1/s1.
What are the key properties of tert-butyl N-[(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]-N-methylcarbamate?
tert-butyl N-[(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]-N-methylcarbamate has a molecular weight of 426.54 g/mol, XLogP of 2.78, 7 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-acetyl-6,7-bis(prop-2-enoxy)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-methylcarbamate is sourced from PubChem (CID 86701117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).