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

C22H35N3O2 — CID 100988995

IUPAC(5S)-4-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-5-methyl-3-phenyl-5-propyl-1,2,4-oxadiazole
SMILESCCC[C@]1(C)ON=C(c2ccccc2)N1N1CCC[C@H]1C(CC)(CC)OC
InChIInChI=1S/C22H35N3O2/c1-6-16-21(4)25(20(23-27-21)18-13-10-9-11-14-18)24-17-12-15-19(24)22(7-2,8-3)26-5/h9-11,13-14,19H,6-8,12,15-17H2,1-5H3/t19-,21-/m0/s1
InChIKeyOHRMRWQRWXZSPN-FPOVZHCZSA-N
MW373.54 g/mol
LogP4.78
Rot. Bonds8

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

(5S)-4-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-5-methyl-3-phenyl-5-propyl-1,2,4-oxadiazole (PubChem CID 100988995) has the molecular formula C22H35N3O2 and a molecular weight of 373.54 g/mol. Its IUPAC name is (5S)-4-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-5-methyl-3-phenyl-5-propyl-1,2,4-oxadiazole.

Molecular Properties

Compound Name(5S)-4-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-5-methyl-3-phenyl-5-propyl-1,2,4-oxadiazole
PubChem CID100988995
Molecular FormulaC22H35N3O2
Molecular Weight373.54 g/mol
Exact Mass373.27
IUPAC Name(5S)-4-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-5-methyl-3-phenyl-5-propyl-1,2,4-oxadiazole
SMILESCCC[C@]1(C)ON=C(c2ccccc2)N1N1CCC[C@H]1C(CC)(CC)OC
InChIInChI=1S/C22H35N3O2/c1-6-16-21(4)25(20(23-27-21)18-13-10-9-11-14-18)24-17-12-15-19(24)22(7-2,8-3)26-5/h9-11,13-14,19H,6-8,12,15-17H2,1-5H3/t19-,21-/m0/s1
InChIKeyOHRMRWQRWXZSPN-FPOVZHCZSA-N
XLogP4.78
TPSA37.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.54
LogP ≤ 54.78
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
(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
(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

Frequently Asked Questions

What is the IUPAC name of (5S)-4-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-5-methyl-3-phenyl-5-propyl-1,2,4-oxadiazole?
The IUPAC name of (5S)-4-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-5-methyl-3-phenyl-5-propyl-1,2,4-oxadiazole (CID 100988995) is (5S)-4-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-5-methyl-3-phenyl-5-propyl-1,2,4-oxadiazole.
What is the SMILES notation for (5S)-4-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-5-methyl-3-phenyl-5-propyl-1,2,4-oxadiazole?
The canonical SMILES for (5S)-4-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-5-methyl-3-phenyl-5-propyl-1,2,4-oxadiazole is CCC[C@]1(C)ON=C(c2ccccc2)N1N1CCC[C@H]1C(CC)(CC)OC.
What is the InChIKey of (5S)-4-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-5-methyl-3-phenyl-5-propyl-1,2,4-oxadiazole?
The InChIKey is OHRMRWQRWXZSPN-FPOVZHCZSA-N. The full InChI is InChI=1S/C22H35N3O2/c1-6-16-21(4)25(20(23-27-21)18-13-10-9-11-14-18)24-17-12-15-19(24)22(7-2,8-3)26-5/h9-11,13-14,19H,6-8,12,15-17H2,1-5H3/t19-,21-/m0/s1.
What are the key properties of (5S)-4-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-5-methyl-3-phenyl-5-propyl-1,2,4-oxadiazole?
(5S)-4-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-5-methyl-3-phenyl-5-propyl-1,2,4-oxadiazole has a molecular weight of 373.54 g/mol, XLogP of 4.78, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-4-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-5-methyl-3-phenyl-5-propyl-1,2,4-oxadiazole is sourced from PubChem (CID 100988995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).