1-[(2R,4R)-4-methoxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-2-methyl-2-thiophen-2-ylpropan-1-one

C16H21N3O3S — CID 129004741

IUPAC1-[(2R,4R)-4-methoxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-2-methyl-2-thiophen-2-ylpropan-1-one
SMILESCO[C@@H]1C[C@H](c2nc(C)no2)N(C(=O)C(C)(C)c2cccs2)C1
InChIInChI=1S/C16H21N3O3S/c1-10-17-14(22-18-10)12-8-11(21-4)9-19(12)15(20)16(2,3)13-6-5-7-23-13/h5-7,11-12H,8-9H2,1-4H3/t11-,12-/m1/s1
InChIKeyBXQSSQIBOLASDV-VXGBXAGGSA-N
MW335.43 g/mol
LogP2.71
Rot. Bonds4

About 1-[(2R,4R)-4-methoxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-2-methyl-2-thiophen-2-ylpropan-1-one

1-[(2R,4R)-4-methoxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-2-methyl-2-thiophen-2-ylpropan-1-one (PubChem CID 129004741) has the molecular formula C16H21N3O3S and a molecular weight of 335.43 g/mol. Its IUPAC name is 1-[(2R,4R)-4-methoxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-2-methyl-2-thiophen-2-ylpropan-1-one.

Molecular Properties

Compound Name1-[(2R,4R)-4-methoxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-2-methyl-2-thiophen-2-ylpropan-1-one
PubChem CID129004741
Molecular FormulaC16H21N3O3S
Molecular Weight335.43 g/mol
Exact Mass335.13
IUPAC Name1-[(2R,4R)-4-methoxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-2-methyl-2-thiophen-2-ylpropan-1-one
SMILESCO[C@@H]1C[C@H](c2nc(C)no2)N(C(=O)C(C)(C)c2cccs2)C1
InChIInChI=1S/C16H21N3O3S/c1-10-17-14(22-18-10)12-8-11(21-4)9-19(12)15(20)16(2,3)13-6-5-7-23-13/h5-7,11-12H,8-9H2,1-4H3/t11-,12-/m1/s1
InChIKeyBXQSSQIBOLASDV-VXGBXAGGSA-N
XLogP2.71
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[(2R,4R)-4-methoxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-2-methyl-2-thiophen-2-ylpropan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4R)-4-methoxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-2-methyl-2-thiophen-2-ylpropan-1-one?
The IUPAC name of 1-[(2R,4R)-4-methoxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-2-methyl-2-thiophen-2-ylpropan-1-one (CID 129004741) is 1-[(2R,4R)-4-methoxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-2-methyl-2-thiophen-2-ylpropan-1-one.
What is the SMILES notation for 1-[(2R,4R)-4-methoxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-2-methyl-2-thiophen-2-ylpropan-1-one?
The canonical SMILES for 1-[(2R,4R)-4-methoxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-2-methyl-2-thiophen-2-ylpropan-1-one is CO[C@@H]1C[C@H](c2nc(C)no2)N(C(=O)C(C)(C)c2cccs2)C1.
What is the InChIKey of 1-[(2R,4R)-4-methoxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-2-methyl-2-thiophen-2-ylpropan-1-one?
The InChIKey is BXQSSQIBOLASDV-VXGBXAGGSA-N. The full InChI is InChI=1S/C16H21N3O3S/c1-10-17-14(22-18-10)12-8-11(21-4)9-19(12)15(20)16(2,3)13-6-5-7-23-13/h5-7,11-12H,8-9H2,1-4H3/t11-,12-/m1/s1.
What are the key properties of 1-[(2R,4R)-4-methoxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-2-methyl-2-thiophen-2-ylpropan-1-one?
1-[(2R,4R)-4-methoxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-2-methyl-2-thiophen-2-ylpropan-1-one has a molecular weight of 335.43 g/mol, XLogP of 2.71, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4R)-4-methoxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-2-methyl-2-thiophen-2-ylpropan-1-one is sourced from PubChem (CID 129004741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).