(3R,3aR,6aS)-3-prop-2-enoxy-1-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole

C13H18N2O2S — CID 97459527

IUPAC(3R,3aR,6aS)-3-prop-2-enoxy-1-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole
SMILESC=CCO[C@H]1CN(Cc2nccs2)[C@@H]2COC[C@H]12
InChIInChI=1S/C13H18N2O2S/c1-2-4-17-12-6-15(7-13-14-3-5-18-13)11-9-16-8-10(11)12/h2-3,5,10-12H,1,4,6-9H2/t10-,11+,12-/m0/s1
InChIKeyPEIWVNMKZPKIBZ-TUAOUCFPSA-N
MW266.37 g/mol
LogP1.54
Rot. Bonds5

About (3R,3aR,6aS)-3-prop-2-enoxy-1-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole

(3R,3aR,6aS)-3-prop-2-enoxy-1-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole (PubChem CID 97459527) has the molecular formula C13H18N2O2S and a molecular weight of 266.37 g/mol. Its IUPAC name is (3R,3aR,6aS)-3-prop-2-enoxy-1-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole.

Molecular Properties

Compound Name(3R,3aR,6aS)-3-prop-2-enoxy-1-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole
PubChem CID97459527
Molecular FormulaC13H18N2O2S
Molecular Weight266.37 g/mol
Exact Mass266.11
IUPAC Name(3R,3aR,6aS)-3-prop-2-enoxy-1-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole
SMILESC=CCO[C@H]1CN(Cc2nccs2)[C@@H]2COC[C@H]12
InChIInChI=1S/C13H18N2O2S/c1-2-4-17-12-6-15(7-13-14-3-5-18-13)11-9-16-8-10(11)12/h2-3,5,10-12H,1,4,6-9H2/t10-,11+,12-/m0/s1
InChIKeyPEIWVNMKZPKIBZ-TUAOUCFPSA-N
XLogP1.54
TPSA34.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.37
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,3aR,6aS)-3-prop-2-enoxy-1-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole?
The IUPAC name of (3R,3aR,6aS)-3-prop-2-enoxy-1-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole (CID 97459527) is (3R,3aR,6aS)-3-prop-2-enoxy-1-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole.
What is the SMILES notation for (3R,3aR,6aS)-3-prop-2-enoxy-1-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole?
The canonical SMILES for (3R,3aR,6aS)-3-prop-2-enoxy-1-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole is C=CCO[C@H]1CN(Cc2nccs2)[C@@H]2COC[C@H]12.
What is the InChIKey of (3R,3aR,6aS)-3-prop-2-enoxy-1-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole?
The InChIKey is PEIWVNMKZPKIBZ-TUAOUCFPSA-N. The full InChI is InChI=1S/C13H18N2O2S/c1-2-4-17-12-6-15(7-13-14-3-5-18-13)11-9-16-8-10(11)12/h2-3,5,10-12H,1,4,6-9H2/t10-,11+,12-/m0/s1.
What are the key properties of (3R,3aR,6aS)-3-prop-2-enoxy-1-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole?
(3R,3aR,6aS)-3-prop-2-enoxy-1-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole has a molecular weight of 266.37 g/mol, XLogP of 1.54, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR,6aS)-3-prop-2-enoxy-1-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole is sourced from PubChem (CID 97459527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).