1-[(3R)-3-[3-[4-[(2R)-butan-2-yl]oxyphenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]propan-1-one

C19H25N3O3 — CID 129471671

IUPAC1-[(3R)-3-[3-[4-[(2R)-butan-2-yl]oxyphenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]propan-1-one
SMILESCCC(=O)N1CC[C@@H](c2nc(-c3ccc(O[C@H](C)CC)cc3)no2)C1
InChIInChI=1S/C19H25N3O3/c1-4-13(3)24-16-8-6-14(7-9-16)18-20-19(25-21-18)15-10-11-22(12-15)17(23)5-2/h6-9,13,15H,4-5,10-12H2,1-3H3/t13-,15-/m1/s1
InChIKeyTVQNIMQXGUJYJS-UKRRQHHQSA-N
MW343.43 g/mol
LogP3.64
Rot. Bonds6

About 1-[(3R)-3-[3-[4-[(2R)-butan-2-yl]oxyphenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]propan-1-one

1-[(3R)-3-[3-[4-[(2R)-butan-2-yl]oxyphenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]propan-1-one (PubChem CID 129471671) has the molecular formula C19H25N3O3 and a molecular weight of 343.43 g/mol. Its IUPAC name is 1-[(3R)-3-[3-[4-[(2R)-butan-2-yl]oxyphenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[(3R)-3-[3-[4-[(2R)-butan-2-yl]oxyphenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]propan-1-one
PubChem CID129471671
Molecular FormulaC19H25N3O3
Molecular Weight343.43 g/mol
Exact Mass343.19
IUPAC Name1-[(3R)-3-[3-[4-[(2R)-butan-2-yl]oxyphenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]propan-1-one
SMILESCCC(=O)N1CC[C@@H](c2nc(-c3ccc(O[C@H](C)CC)cc3)no2)C1
InChIInChI=1S/C19H25N3O3/c1-4-13(3)24-16-8-6-14(7-9-16)18-20-19(25-21-18)15-10-11-22(12-15)17(23)5-2/h6-9,13,15H,4-5,10-12H2,1-3H3/t13-,15-/m1/s1
InChIKeyTVQNIMQXGUJYJS-UKRRQHHQSA-N
XLogP3.64
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3S)-3-[3-[4-[(2R)-butan-2-yl]oxyphenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]propan-1-one
CID 129471670
1-[(3S)-3-[3-[4-[(2S)-butan-2-yl]oxyphenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]propan-1-one
CID 129471672
1-[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]propan-1-one
CID 42760396
1-[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-3-methylbutan-1-one
CID 3226063
(3R)-1-[(3R)-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-3,5,5-trimethylhexan-1-one
CID 7297202
1-[4-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]propan-1-one
CID 134478036
1-[(3S)-3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-3-methylbutan-1-one
CID 812533
1-[4-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]propan-1-one
CID 46096475
1-[(3R)-3-[3-[3-(methylsulfanylmethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]propan-1-one
CID 100690604
4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N,N-dimethylpiperidine-1-carboxamide
CID 42760461
3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylic acid
CID 154385499
1-[4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-3,3-dimethylbutan-1-one
CID 42760440

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-[3-[4-[(2R)-butan-2-yl]oxyphenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 1-[(3R)-3-[3-[4-[(2R)-butan-2-yl]oxyphenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]propan-1-one (CID 129471671) is 1-[(3R)-3-[3-[4-[(2R)-butan-2-yl]oxyphenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 1-[(3R)-3-[3-[4-[(2R)-butan-2-yl]oxyphenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 1-[(3R)-3-[3-[4-[(2R)-butan-2-yl]oxyphenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]propan-1-one is CCC(=O)N1CC[C@@H](c2nc(-c3ccc(O[C@H](C)CC)cc3)no2)C1.
What is the InChIKey of 1-[(3R)-3-[3-[4-[(2R)-butan-2-yl]oxyphenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]propan-1-one?
The InChIKey is TVQNIMQXGUJYJS-UKRRQHHQSA-N. The full InChI is InChI=1S/C19H25N3O3/c1-4-13(3)24-16-8-6-14(7-9-16)18-20-19(25-21-18)15-10-11-22(12-15)17(23)5-2/h6-9,13,15H,4-5,10-12H2,1-3H3/t13-,15-/m1/s1.
What are the key properties of 1-[(3R)-3-[3-[4-[(2R)-butan-2-yl]oxyphenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]propan-1-one?
1-[(3R)-3-[3-[4-[(2R)-butan-2-yl]oxyphenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]propan-1-one has a molecular weight of 343.43 g/mol, XLogP of 3.64, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-[3-[4-[(2R)-butan-2-yl]oxyphenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 129471671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).