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

C23H37N3O2 — CID 11111859

IUPAC(5S)-5-butyl-4-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-5-methyl-3-phenyl-1,2,4-oxadiazole
SMILESCCCC[C@]1(C)ON=C(c2ccccc2)N1N1CCC[C@H]1C(CC)(CC)OC
InChIInChI=1S/C23H37N3O2/c1-6-9-17-22(4)26(21(24-28-22)19-14-11-10-12-15-19)25-18-13-16-20(25)23(7-2,8-3)27-5/h10-12,14-15,20H,6-9,13,16-18H2,1-5H3/t20-,22-/m0/s1
InChIKeyVJZHHPYTKHKYCJ-UNMCSNQZSA-N
MW387.57 g/mol
LogP5.17
Rot. Bonds9

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

(5S)-5-butyl-4-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-5-methyl-3-phenyl-1,2,4-oxadiazole (PubChem CID 11111859) has the molecular formula C23H37N3O2 and a molecular weight of 387.57 g/mol. Its IUPAC name is (5S)-5-butyl-4-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-5-methyl-3-phenyl-1,2,4-oxadiazole.

Molecular Properties

Compound Name(5S)-5-butyl-4-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-5-methyl-3-phenyl-1,2,4-oxadiazole
PubChem CID11111859
Molecular FormulaC23H37N3O2
Molecular Weight387.57 g/mol
Exact Mass387.29
IUPAC Name(5S)-5-butyl-4-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-5-methyl-3-phenyl-1,2,4-oxadiazole
SMILESCCCC[C@]1(C)ON=C(c2ccccc2)N1N1CCC[C@H]1C(CC)(CC)OC
InChIInChI=1S/C23H37N3O2/c1-6-9-17-22(4)26(21(24-28-22)19-14-11-10-12-15-19)25-18-13-16-20(25)23(7-2,8-3)27-5/h10-12,14-15,20H,6-9,13,16-18H2,1-5H3/t20-,22-/m0/s1
InChIKeyVJZHHPYTKHKYCJ-UNMCSNQZSA-N
XLogP5.17
TPSA37.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.57
LogP ≤ 55.17
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
(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
[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
(5R)-5-butyl-4-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-5-methyl-3-phenyl-1,2,4-oxadiazole
CID 100988985
(5S)-4-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-5-methyl-3-phenyl-5-(2-phenylethyl)-1,2,4-oxadiazole
CID 100988986
(5R)-4-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-5-methyl-3-phenyl-5-(2-phenylethyl)-1,2,4-oxadiazole
CID 100988987
(5S)-5-butyl-4-[(2S)-2-(2-methoxypropan-2-yl)pyrrolidin-1-yl]-5-methyl-3-phenyl-1,2,4-oxadiazole
CID 100988990

Frequently Asked Questions

What is the IUPAC name of (5S)-5-butyl-4-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-5-methyl-3-phenyl-1,2,4-oxadiazole?
The IUPAC name of (5S)-5-butyl-4-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-5-methyl-3-phenyl-1,2,4-oxadiazole (CID 11111859) is (5S)-5-butyl-4-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-5-methyl-3-phenyl-1,2,4-oxadiazole.
What is the SMILES notation for (5S)-5-butyl-4-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-5-methyl-3-phenyl-1,2,4-oxadiazole?
The canonical SMILES for (5S)-5-butyl-4-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-5-methyl-3-phenyl-1,2,4-oxadiazole is CCCC[C@]1(C)ON=C(c2ccccc2)N1N1CCC[C@H]1C(CC)(CC)OC.
What is the InChIKey of (5S)-5-butyl-4-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-5-methyl-3-phenyl-1,2,4-oxadiazole?
The InChIKey is VJZHHPYTKHKYCJ-UNMCSNQZSA-N. The full InChI is InChI=1S/C23H37N3O2/c1-6-9-17-22(4)26(21(24-28-22)19-14-11-10-12-15-19)25-18-13-16-20(25)23(7-2,8-3)27-5/h10-12,14-15,20H,6-9,13,16-18H2,1-5H3/t20-,22-/m0/s1.
What are the key properties of (5S)-5-butyl-4-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-5-methyl-3-phenyl-1,2,4-oxadiazole?
(5S)-5-butyl-4-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-5-methyl-3-phenyl-1,2,4-oxadiazole has a molecular weight of 387.57 g/mol, XLogP of 5.17, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-butyl-4-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-5-methyl-3-phenyl-1,2,4-oxadiazole is sourced from PubChem (CID 11111859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).