(5R)-5-butyl-4-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-5-methyl-3-phenyl-1,2,4-oxadiazole

C19H29N3O2 — CID 100988985

IUPAC(5R)-5-butyl-4-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-5-methyl-3-phenyl-1,2,4-oxadiazole
SMILESCCCC[C@@]1(C)ON=C(c2ccccc2)N1N1CCC[C@H]1COC
InChIInChI=1S/C19H29N3O2/c1-4-5-13-19(2)22(21-14-9-12-17(21)15-23-3)18(20-24-19)16-10-7-6-8-11-16/h6-8,10-11,17H,4-5,9,12-15H2,1-3H3/t17-,19+/m0/s1
InChIKeyWXRWYGBUEQYTDA-PKOBYXMFSA-N
MW331.46 g/mol
LogP3.61
Rot. Bonds7

About (5R)-5-butyl-4-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-5-methyl-3-phenyl-1,2,4-oxadiazole

(5R)-5-butyl-4-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-5-methyl-3-phenyl-1,2,4-oxadiazole (PubChem CID 100988985) has the molecular formula C19H29N3O2 and a molecular weight of 331.46 g/mol. Its IUPAC name is (5R)-5-butyl-4-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-5-methyl-3-phenyl-1,2,4-oxadiazole.

Molecular Properties

Compound Name(5R)-5-butyl-4-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-5-methyl-3-phenyl-1,2,4-oxadiazole
PubChem CID100988985
Molecular FormulaC19H29N3O2
Molecular Weight331.46 g/mol
Exact Mass331.23
IUPAC Name(5R)-5-butyl-4-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-5-methyl-3-phenyl-1,2,4-oxadiazole
SMILESCCCC[C@@]1(C)ON=C(c2ccccc2)N1N1CCC[C@H]1COC
InChIInChI=1S/C19H29N3O2/c1-4-5-13-19(2)22(21-14-9-12-17(21)15-23-3)18(20-24-19)16-10-7-6-8-11-16/h6-8,10-11,17H,4-5,9,12-15H2,1-3H3/t17-,19+/m0/s1
InChIKeyWXRWYGBUEQYTDA-PKOBYXMFSA-N
XLogP3.61
TPSA37.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(5R)-3-(4-fluorophenyl)-4-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-1-oxa-2,4-diazaspiro[4.5]deca-2,6-diene
CID 100988971
5,6-dimethyl-3-phenyl-7,7a-dihydro-6H-pyrazolo[1,5-d][1,2,4]oxadiazole
CID 12503558
5-methyl-3,6-diphenyl-7,7a-dihydro-6H-pyrazolo[1,5-d][1,2,4]oxadiazole
CID 12503561
5,6,6-Trimethyl-3-phenyl-7,7a-dihydropyrazolo[1,5-d][1,2,4]oxadiazole
CID 12503570
(5S)-4-[(2S)-2-(2-methoxypropan-2-yl)pyrrolidin-1-yl]-3-phenyl-1-oxa-2,4-diazaspiro[4.5]deca-2,6-diene
CID 11002758
(5S)-5-butyl-4-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-5-methyl-3-phenyl-1,2,4-oxadiazole
CID 11111859
[2-(Methoxymethyl)pyrrolidin-1-yl]-phenylmethanimine
CID 21583864
(5R)-4-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-3-phenyl-1-oxa-2,4-diazaspiro[4.5]deca-2,6-diene
CID 100988970
(5R)-4-[(2S)-2-(2-methoxypropan-2-yl)pyrrolidin-1-yl]-3-phenyl-1-oxa-2,4-diazaspiro[4.5]deca-2,6-diene
CID 100988973
(5R)-4-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-3-phenyl-1-oxa-2,4-diazaspiro[4.5]deca-2,6-diene
CID 100988974
(5S)-5-butyl-4-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-5-methyl-3-phenyl-1,2,4-oxadiazole
CID 100988984
(5S)-4-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-5-methyl-3-phenyl-5-(2-phenylethyl)-1,2,4-oxadiazole
CID 100988986

Frequently Asked Questions

What is the IUPAC name of (5R)-5-butyl-4-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-5-methyl-3-phenyl-1,2,4-oxadiazole?
The IUPAC name of (5R)-5-butyl-4-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-5-methyl-3-phenyl-1,2,4-oxadiazole (CID 100988985) is (5R)-5-butyl-4-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-5-methyl-3-phenyl-1,2,4-oxadiazole.
What is the SMILES notation for (5R)-5-butyl-4-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-5-methyl-3-phenyl-1,2,4-oxadiazole?
The canonical SMILES for (5R)-5-butyl-4-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-5-methyl-3-phenyl-1,2,4-oxadiazole is CCCC[C@@]1(C)ON=C(c2ccccc2)N1N1CCC[C@H]1COC.
What is the InChIKey of (5R)-5-butyl-4-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-5-methyl-3-phenyl-1,2,4-oxadiazole?
The InChIKey is WXRWYGBUEQYTDA-PKOBYXMFSA-N. The full InChI is InChI=1S/C19H29N3O2/c1-4-5-13-19(2)22(21-14-9-12-17(21)15-23-3)18(20-24-19)16-10-7-6-8-11-16/h6-8,10-11,17H,4-5,9,12-15H2,1-3H3/t17-,19+/m0/s1.
What are the key properties of (5R)-5-butyl-4-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-5-methyl-3-phenyl-1,2,4-oxadiazole?
(5R)-5-butyl-4-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-5-methyl-3-phenyl-1,2,4-oxadiazole has a molecular weight of 331.46 g/mol, XLogP of 3.61, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-butyl-4-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-5-methyl-3-phenyl-1,2,4-oxadiazole is sourced from PubChem (CID 100988985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).