3-[(3R)-1-propan-2-ylpyrrolidin-3-yl]-4H-1,2,4-oxadiazol-5-one

C9H15N3O2 — CID 136643100

IUPAC3-[(3R)-1-propan-2-ylpyrrolidin-3-yl]-4H-1,2,4-oxadiazol-5-one
SMILESCC(C)N1CC[C@@H](c2noc(=O)[nH]2)C1
InChIInChI=1S/C9H15N3O2/c1-6(2)12-4-3-7(5-12)8-10-9(13)14-11-8/h6-7H,3-5H2,1-2H3,(H,10,11,13)/t7-/m1/s1
InChIKeyYMVLJMQAVKEIGY-SSDOTTSWSA-N
MW197.24 g/mol
LogP0.56
Rot. Bonds2

About 3-[(3R)-1-propan-2-ylpyrrolidin-3-yl]-4H-1,2,4-oxadiazol-5-one

3-[(3R)-1-propan-2-ylpyrrolidin-3-yl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 136643100) has the molecular formula C9H15N3O2 and a molecular weight of 197.24 g/mol. Its IUPAC name is 3-[(3R)-1-propan-2-ylpyrrolidin-3-yl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name3-[(3R)-1-propan-2-ylpyrrolidin-3-yl]-4H-1,2,4-oxadiazol-5-one
PubChem CID136643100
Molecular FormulaC9H15N3O2
Molecular Weight197.24 g/mol
Exact Mass197.12
IUPAC Name3-[(3R)-1-propan-2-ylpyrrolidin-3-yl]-4H-1,2,4-oxadiazol-5-one
SMILESCC(C)N1CC[C@@H](c2noc(=O)[nH]2)C1
InChIInChI=1S/C9H15N3O2/c1-6(2)12-4-3-7(5-12)8-10-9(13)14-11-8/h6-7H,3-5H2,1-2H3,(H,10,11,13)/t7-/m1/s1
InChIKeyYMVLJMQAVKEIGY-SSDOTTSWSA-N
XLogP0.56
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.24
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-1-propan-2-ylpyrrolidin-3-yl]-4H-1,2,4-oxadiazol-5-one?
The IUPAC name of 3-[(3R)-1-propan-2-ylpyrrolidin-3-yl]-4H-1,2,4-oxadiazol-5-one (CID 136643100) is 3-[(3R)-1-propan-2-ylpyrrolidin-3-yl]-4H-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 3-[(3R)-1-propan-2-ylpyrrolidin-3-yl]-4H-1,2,4-oxadiazol-5-one?
The canonical SMILES for 3-[(3R)-1-propan-2-ylpyrrolidin-3-yl]-4H-1,2,4-oxadiazol-5-one is CC(C)N1CC[C@@H](c2noc(=O)[nH]2)C1.
What is the InChIKey of 3-[(3R)-1-propan-2-ylpyrrolidin-3-yl]-4H-1,2,4-oxadiazol-5-one?
The InChIKey is YMVLJMQAVKEIGY-SSDOTTSWSA-N. The full InChI is InChI=1S/C9H15N3O2/c1-6(2)12-4-3-7(5-12)8-10-9(13)14-11-8/h6-7H,3-5H2,1-2H3,(H,10,11,13)/t7-/m1/s1.
What are the key properties of 3-[(3R)-1-propan-2-ylpyrrolidin-3-yl]-4H-1,2,4-oxadiazol-5-one?
3-[(3R)-1-propan-2-ylpyrrolidin-3-yl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 197.24 g/mol, XLogP of 0.56, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R)-1-propan-2-ylpyrrolidin-3-yl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 136643100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).