5-[(2S)-1-decan-5-ylpyrrolidin-2-yl]-1,2,4-oxadiazol-3-one

C16H29N3O2 — CID 174164432

IUPAC5-[(2S)-1-decan-5-ylpyrrolidin-2-yl]-1,2,4-oxadiazol-3-one
SMILESCCCCCC(CCCC)N1CCC[C@H]1c1nc(=O)[nH]o1
InChIInChI=1S/C16H29N3O2/c1-3-5-7-10-13(9-6-4-2)19-12-8-11-14(19)15-17-16(20)18-21-15/h13-14H,3-12H2,1-2H3,(H,18,20)/t13?,14-/m0/s1
InChIKeyJNHMRESPPMRVSG-KZUDCZAMSA-N
MW295.43 g/mol
LogP3.64
Rot. Bonds9

About 5-[(2S)-1-decan-5-ylpyrrolidin-2-yl]-1,2,4-oxadiazol-3-one

5-[(2S)-1-decan-5-ylpyrrolidin-2-yl]-1,2,4-oxadiazol-3-one (PubChem CID 174164432) has the molecular formula C16H29N3O2 and a molecular weight of 295.43 g/mol. Its IUPAC name is 5-[(2S)-1-decan-5-ylpyrrolidin-2-yl]-1,2,4-oxadiazol-3-one.

Molecular Properties

Compound Name5-[(2S)-1-decan-5-ylpyrrolidin-2-yl]-1,2,4-oxadiazol-3-one
PubChem CID174164432
Molecular FormulaC16H29N3O2
Molecular Weight295.43 g/mol
Exact Mass295.23
IUPAC Name5-[(2S)-1-decan-5-ylpyrrolidin-2-yl]-1,2,4-oxadiazol-3-one
SMILESCCCCCC(CCCC)N1CCC[C@H]1c1nc(=O)[nH]o1
InChIInChI=1S/C16H29N3O2/c1-3-5-7-10-13(9-6-4-2)19-12-8-11-14(19)15-17-16(20)18-21-15/h13-14H,3-12H2,1-2H3,(H,18,20)/t13?,14-/m0/s1
InChIKeyJNHMRESPPMRVSG-KZUDCZAMSA-N
XLogP3.64
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.43
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-(1-ethylpiperidin-2-yl)-1,2,4-oxadiazol-3-one
CID 115077951
5-(1-ethylpyrrolidin-3-yl)-1,2,4-oxadiazol-3-one
CID 115076939
2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)heptan-1-amine
CID 65319223
5-[(1-propan-2-ylpiperidin-2-yl)methyl]-1,2,4-oxadiazol-3-one
CID 115078289
2-(2-cyclopentylpyrrolidin-1-yl)octan-1-amine
CID 63465595
2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)nonan-1-amine
CID 43628091
2-(2-methylpyrrolidin-1-yl)octan-1-amine
CID 60975076
3-[2-(4,5-dimethyl-1,3-oxazol-2-yl)pyrrolidine-1-carbonyl]-N,2-dihydroxyheptanamide
CID 23591404
1-octan-4-yl-3-(propan-2-ylamino)pyrrolidin-2-one
CID 106021182
N,2-dihydroxy-3-[2-(5-methyl-1,3-oxazol-2-yl)pyrrolidine-1-carbonyl]heptanamide
CID 23591393
2-octan-2-yl-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione
CID 79944410
2-octan-4-yl-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione
CID 106027624

Frequently Asked Questions

What is the IUPAC name of 5-[(2S)-1-decan-5-ylpyrrolidin-2-yl]-1,2,4-oxadiazol-3-one?
The IUPAC name of 5-[(2S)-1-decan-5-ylpyrrolidin-2-yl]-1,2,4-oxadiazol-3-one (CID 174164432) is 5-[(2S)-1-decan-5-ylpyrrolidin-2-yl]-1,2,4-oxadiazol-3-one.
What is the SMILES notation for 5-[(2S)-1-decan-5-ylpyrrolidin-2-yl]-1,2,4-oxadiazol-3-one?
The canonical SMILES for 5-[(2S)-1-decan-5-ylpyrrolidin-2-yl]-1,2,4-oxadiazol-3-one is CCCCCC(CCCC)N1CCC[C@H]1c1nc(=O)[nH]o1.
What is the InChIKey of 5-[(2S)-1-decan-5-ylpyrrolidin-2-yl]-1,2,4-oxadiazol-3-one?
The InChIKey is JNHMRESPPMRVSG-KZUDCZAMSA-N. The full InChI is InChI=1S/C16H29N3O2/c1-3-5-7-10-13(9-6-4-2)19-12-8-11-14(19)15-17-16(20)18-21-15/h13-14H,3-12H2,1-2H3,(H,18,20)/t13?,14-/m0/s1.
What are the key properties of 5-[(2S)-1-decan-5-ylpyrrolidin-2-yl]-1,2,4-oxadiazol-3-one?
5-[(2S)-1-decan-5-ylpyrrolidin-2-yl]-1,2,4-oxadiazol-3-one has a molecular weight of 295.43 g/mol, XLogP of 3.64, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S)-1-decan-5-ylpyrrolidin-2-yl]-1,2,4-oxadiazol-3-one is sourced from PubChem (CID 174164432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).