2-(1,3-dioxolan-2-yl)-1-[(2R,4S)-4-methoxy-2-(5-methyl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]ethanone

C13H19N3O5 — CID 155949724

IUPAC2-(1,3-dioxolan-2-yl)-1-[(2R,4S)-4-methoxy-2-(5-methyl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]ethanone
SMILESCO[C@H]1C[C@H](c2nnc(C)o2)N(C(=O)CC2OCCO2)C1
InChIInChI=1S/C13H19N3O5/c1-8-14-15-13(21-8)10-5-9(18-2)7-16(10)11(17)6-12-19-3-4-20-12/h9-10,12H,3-7H2,1-2H3/t9-,10+/m0/s1
InChIKeyBLPAZELOGRHWKS-VHSXEESVSA-N
MW297.31 g/mol
LogP0.43
Rot. Bonds4

About 2-(1,3-dioxolan-2-yl)-1-[(2R,4S)-4-methoxy-2-(5-methyl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]ethanone

2-(1,3-dioxolan-2-yl)-1-[(2R,4S)-4-methoxy-2-(5-methyl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]ethanone (PubChem CID 155949724) has the molecular formula C13H19N3O5 and a molecular weight of 297.31 g/mol. Its IUPAC name is 2-(1,3-dioxolan-2-yl)-1-[(2R,4S)-4-methoxy-2-(5-methyl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(1,3-dioxolan-2-yl)-1-[(2R,4S)-4-methoxy-2-(5-methyl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]ethanone
PubChem CID155949724
Molecular FormulaC13H19N3O5
Molecular Weight297.31 g/mol
Exact Mass297.13
IUPAC Name2-(1,3-dioxolan-2-yl)-1-[(2R,4S)-4-methoxy-2-(5-methyl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]ethanone
SMILESCO[C@H]1C[C@H](c2nnc(C)o2)N(C(=O)CC2OCCO2)C1
InChIInChI=1S/C13H19N3O5/c1-8-14-15-13(21-8)10-5-9(18-2)7-16(10)11(17)6-12-19-3-4-20-12/h9-10,12H,3-7H2,1-2H3/t9-,10+/m0/s1
InChIKeyBLPAZELOGRHWKS-VHSXEESVSA-N
XLogP0.43
TPSA86.92 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 50.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxolan-2-yl)-1-[(2R,4S)-4-methoxy-2-(5-methyl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(1,3-dioxolan-2-yl)-1-[(2R,4S)-4-methoxy-2-(5-methyl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]ethanone (CID 155949724) is 2-(1,3-dioxolan-2-yl)-1-[(2R,4S)-4-methoxy-2-(5-methyl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(1,3-dioxolan-2-yl)-1-[(2R,4S)-4-methoxy-2-(5-methyl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(1,3-dioxolan-2-yl)-1-[(2R,4S)-4-methoxy-2-(5-methyl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]ethanone is CO[C@H]1C[C@H](c2nnc(C)o2)N(C(=O)CC2OCCO2)C1.
What is the InChIKey of 2-(1,3-dioxolan-2-yl)-1-[(2R,4S)-4-methoxy-2-(5-methyl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]ethanone?
The InChIKey is BLPAZELOGRHWKS-VHSXEESVSA-N. The full InChI is InChI=1S/C13H19N3O5/c1-8-14-15-13(21-8)10-5-9(18-2)7-16(10)11(17)6-12-19-3-4-20-12/h9-10,12H,3-7H2,1-2H3/t9-,10+/m0/s1.
What are the key properties of 2-(1,3-dioxolan-2-yl)-1-[(2R,4S)-4-methoxy-2-(5-methyl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]ethanone?
2-(1,3-dioxolan-2-yl)-1-[(2R,4S)-4-methoxy-2-(5-methyl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]ethanone has a molecular weight of 297.31 g/mol, XLogP of 0.43, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxolan-2-yl)-1-[(2R,4S)-4-methoxy-2-(5-methyl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 155949724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).