2-[4-[(2R,4S)-4-methoxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]-2,6-dimethylphenoxy]acetic acid

C19H23N3O6 — CID 136583905

IUPAC2-[4-[(2R,4S)-4-methoxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]-2,6-dimethylphenoxy]acetic acid
SMILESCO[C@H]1C[C@H](c2nc(C)no2)N(C(=O)c2cc(C)c(OCC(=O)O)c(C)c2)C1
InChIInChI=1S/C19H23N3O6/c1-10-5-13(6-11(2)17(10)27-9-16(23)24)19(25)22-8-14(26-4)7-15(22)18-20-12(3)21-28-18/h5-6,14-15H,7-9H2,1-4H3,(H,23,24)/t14-,15+/m0/s1
InChIKeyLDOUJSIFSOJZTG-LSDHHAIUSA-N
MW389.41 g/mol
LogP2.06
Rot. Bonds6

About 2-[4-[(2R,4S)-4-methoxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]-2,6-dimethylphenoxy]acetic acid

2-[4-[(2R,4S)-4-methoxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]-2,6-dimethylphenoxy]acetic acid (PubChem CID 136583905) has the molecular formula C19H23N3O6 and a molecular weight of 389.41 g/mol. Its IUPAC name is 2-[4-[(2R,4S)-4-methoxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]-2,6-dimethylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[(2R,4S)-4-methoxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]-2,6-dimethylphenoxy]acetic acid
PubChem CID136583905
Molecular FormulaC19H23N3O6
Molecular Weight389.41 g/mol
Exact Mass389.16
IUPAC Name2-[4-[(2R,4S)-4-methoxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]-2,6-dimethylphenoxy]acetic acid
SMILESCO[C@H]1C[C@H](c2nc(C)no2)N(C(=O)c2cc(C)c(OCC(=O)O)c(C)c2)C1
InChIInChI=1S/C19H23N3O6/c1-10-5-13(6-11(2)17(10)27-9-16(23)24)19(25)22-8-14(26-4)7-15(22)18-20-12(3)21-28-18/h5-6,14-15H,7-9H2,1-4H3,(H,23,24)/t14-,15+/m0/s1
InChIKeyLDOUJSIFSOJZTG-LSDHHAIUSA-N
XLogP2.06
TPSA114.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.41
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[(2R,4R)-4-methoxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-2-(4-methylphenoxy)ethanone
CID 128973006
(4,5-diethylfuran-2-yl)-[(2R,4R)-4-methoxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone
CID 128966074
[3-[(2S)-butan-2-yl]-1,2-oxazol-5-yl]-[(2R,4R)-4-methoxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone
CID 129400410
(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-[(2R,4S)-4-methoxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone
CID 128965624
[(2R,4S)-4-methoxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-(2-propyl-1H-pyrrol-3-yl)methanone
CID 154760749
(2S)-1-[(2R,4S)-4-methoxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-2-phenylpropan-1-one
CID 100629190
(5-fluoro-1H-indol-2-yl)-[(2R,4R)-4-methoxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone
CID 129004722
2-methoxy-1-[(2R,4R)-4-methoxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-2-phenylethanone
CID 128998715
[(2R,4R)-4-methoxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-[(1R,2R)-2-(3-methylthiophen-2-yl)cyclopropyl]methanone
CID 129400417
(4-methoxy-3,5-dimethylphenyl)-[(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]methanone
CID 128984379
2-[benzyl(methyl)amino]-1-[(2R,4R)-4-methoxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]ethanone
CID 129004728
[(1S,2S)-2-(2-fluorophenyl)cyclopropyl]-[(2R,4S)-4-methoxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone
CID 129325597

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2R,4S)-4-methoxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]-2,6-dimethylphenoxy]acetic acid?
The IUPAC name of 2-[4-[(2R,4S)-4-methoxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]-2,6-dimethylphenoxy]acetic acid (CID 136583905) is 2-[4-[(2R,4S)-4-methoxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]-2,6-dimethylphenoxy]acetic acid.
What is the SMILES notation for 2-[4-[(2R,4S)-4-methoxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]-2,6-dimethylphenoxy]acetic acid?
The canonical SMILES for 2-[4-[(2R,4S)-4-methoxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]-2,6-dimethylphenoxy]acetic acid is CO[C@H]1C[C@H](c2nc(C)no2)N(C(=O)c2cc(C)c(OCC(=O)O)c(C)c2)C1.
What is the InChIKey of 2-[4-[(2R,4S)-4-methoxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]-2,6-dimethylphenoxy]acetic acid?
The InChIKey is LDOUJSIFSOJZTG-LSDHHAIUSA-N. The full InChI is InChI=1S/C19H23N3O6/c1-10-5-13(6-11(2)17(10)27-9-16(23)24)19(25)22-8-14(26-4)7-15(22)18-20-12(3)21-28-18/h5-6,14-15H,7-9H2,1-4H3,(H,23,24)/t14-,15+/m0/s1.
What are the key properties of 2-[4-[(2R,4S)-4-methoxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]-2,6-dimethylphenoxy]acetic acid?
2-[4-[(2R,4S)-4-methoxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]-2,6-dimethylphenoxy]acetic acid has a molecular weight of 389.41 g/mol, XLogP of 2.06, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2R,4S)-4-methoxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]-2,6-dimethylphenoxy]acetic acid is sourced from PubChem (CID 136583905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).