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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Related Compounds

3-cyclopropyl-4H-1,2,4-oxadiazol-5-one
CID 135977775
3-[1-(5-tert-butyl-1,3-oxazol-2-yl)pyrrolidin-3-yl]-4H-1,2,4-oxadiazol-5-one
CID 166312724
3-[1-[(2R,3R)-2-prop-1-en-2-yloxane-3-carbonyl]pyrrolidin-3-yl]-4H-1,2,4-oxadiazol-5-one
CID 166315606
6-chloro-5-(1-propan-2-ylpyrrolidin-3-yl)-1H-pyrimidin-2-one
CID 117260542
3-[(3S)-1-propan-2-ylpyrrolidin-3-yl]-1,2-dihydropyrrol-5-one
CID 58431013
3-(1-propan-2-ylpiperidin-4-yl)-1,2,4-oxadiazole-5-carboxylic acid
CID 115081706
3-piperidin-3-yl-5-(1-propan-2-ylpyrrolidin-3-yl)-1,2,4-oxadiazole
CID 115076999
3-methyl-1-(1-propan-2-ylpyrrolidin-3-yl)-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-c]isoquinolin-5-one
CID 135948947
2-[3-(1-propan-2-ylpyrrolidin-3-yl)-1,2,4-oxadiazol-5-yl]ethanol
CID 115080195
(3S)-3-(4-fluorophenyl)-1-propan-2-ylpyrrolidine
CID 166826823
(1S,5S)-3-propan-2-yl-3-azabicyclo[3.2.1]octan-8-one
CID 98053855
3-propan-2-yl-3-azabicyclo[3.2.1]octan-8-one
CID 43810970

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).