(4aR,7aS)-4-(oxolan-2-ylmethyl)-6-(thiophen-3-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine

C16H24N2O2S — CID 127023378

IUPAC(4aR,7aS)-4-(oxolan-2-ylmethyl)-6-(thiophen-3-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
SMILESc1cc(CN2C[C@@H]3OCCN(CC4CCCO4)[C@@H]3C2)cs1
InChIInChI=1S/C16H24N2O2S/c1-2-14(19-5-1)9-18-4-6-20-16-11-17(10-15(16)18)8-13-3-7-21-12-13/h3,7,12,14-16H,1-2,4-6,8-11H2/t14?,15-,16+/m1/s1
InChIKeyIXWYETDJMWFYDJ-JAIYHHTPSA-N
MW308.45 g/mol
LogP1.81
Rot. Bonds4

About (4aR,7aS)-4-(oxolan-2-ylmethyl)-6-(thiophen-3-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine

(4aR,7aS)-4-(oxolan-2-ylmethyl)-6-(thiophen-3-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine (PubChem CID 127023378) has the molecular formula C16H24N2O2S and a molecular weight of 308.45 g/mol. Its IUPAC name is (4aR,7aS)-4-(oxolan-2-ylmethyl)-6-(thiophen-3-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine.

Molecular Properties

Compound Name(4aR,7aS)-4-(oxolan-2-ylmethyl)-6-(thiophen-3-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
PubChem CID127023378
Molecular FormulaC16H24N2O2S
Molecular Weight308.45 g/mol
Exact Mass308.16
IUPAC Name(4aR,7aS)-4-(oxolan-2-ylmethyl)-6-(thiophen-3-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
SMILESc1cc(CN2C[C@@H]3OCCN(CC4CCCO4)[C@@H]3C2)cs1
InChIInChI=1S/C16H24N2O2S/c1-2-14(19-5-1)9-18-4-6-20-16-11-17(10-15(16)18)8-13-3-7-21-12-13/h3,7,12,14-16H,1-2,4-6,8-11H2/t14?,15-,16+/m1/s1
InChIKeyIXWYETDJMWFYDJ-JAIYHHTPSA-N
XLogP1.81
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.45
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (4aR,7aS)-4-(oxolan-2-ylmethyl)-6-(thiophen-3-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,7aS)-4-(oxolan-2-ylmethyl)-6-(thiophen-3-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine?
The IUPAC name of (4aR,7aS)-4-(oxolan-2-ylmethyl)-6-(thiophen-3-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine (CID 127023378) is (4aR,7aS)-4-(oxolan-2-ylmethyl)-6-(thiophen-3-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine.
What is the SMILES notation for (4aR,7aS)-4-(oxolan-2-ylmethyl)-6-(thiophen-3-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine?
The canonical SMILES for (4aR,7aS)-4-(oxolan-2-ylmethyl)-6-(thiophen-3-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine is c1cc(CN2C[C@@H]3OCCN(CC4CCCO4)[C@@H]3C2)cs1.
What is the InChIKey of (4aR,7aS)-4-(oxolan-2-ylmethyl)-6-(thiophen-3-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine?
The InChIKey is IXWYETDJMWFYDJ-JAIYHHTPSA-N. The full InChI is InChI=1S/C16H24N2O2S/c1-2-14(19-5-1)9-18-4-6-20-16-11-17(10-15(16)18)8-13-3-7-21-12-13/h3,7,12,14-16H,1-2,4-6,8-11H2/t14?,15-,16+/m1/s1.
What are the key properties of (4aR,7aS)-4-(oxolan-2-ylmethyl)-6-(thiophen-3-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine?
(4aR,7aS)-4-(oxolan-2-ylmethyl)-6-(thiophen-3-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine has a molecular weight of 308.45 g/mol, XLogP of 1.81, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aS)-4-(oxolan-2-ylmethyl)-6-(thiophen-3-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine is sourced from PubChem (CID 127023378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).