2-[benzyl(methyl)amino]-1-[(2R,4R)-4-methoxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]ethanone

C18H24N4O3 — CID 129004728

IUPAC2-[benzyl(methyl)amino]-1-[(2R,4R)-4-methoxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]ethanone
SMILESCO[C@@H]1C[C@H](c2nc(C)no2)N(C(=O)CN(C)Cc2ccccc2)C1
InChIInChI=1S/C18H24N4O3/c1-13-19-18(25-20-13)16-9-15(24-3)11-22(16)17(23)12-21(2)10-14-7-5-4-6-8-14/h4-8,15-16H,9-12H2,1-3H3/t15-,16-/m1/s1
InChIKeyDDDJREKGVVLLTQ-HZPDHXFCSA-N
MW344.42 g/mol
LogP1.80
Rot. Bonds6

About 2-[benzyl(methyl)amino]-1-[(2R,4R)-4-methoxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]ethanone

2-[benzyl(methyl)amino]-1-[(2R,4R)-4-methoxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]ethanone (PubChem CID 129004728) has the molecular formula C18H24N4O3 and a molecular weight of 344.42 g/mol. Its IUPAC name is 2-[benzyl(methyl)amino]-1-[(2R,4R)-4-methoxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[benzyl(methyl)amino]-1-[(2R,4R)-4-methoxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]ethanone
PubChem CID129004728
Molecular FormulaC18H24N4O3
Molecular Weight344.42 g/mol
Exact Mass344.18
IUPAC Name2-[benzyl(methyl)amino]-1-[(2R,4R)-4-methoxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]ethanone
SMILESCO[C@@H]1C[C@H](c2nc(C)no2)N(C(=O)CN(C)Cc2ccccc2)C1
InChIInChI=1S/C18H24N4O3/c1-13-19-18(25-20-13)16-9-15(24-3)11-22(16)17(23)12-21(2)10-14-7-5-4-6-8-14/h4-8,15-16H,9-12H2,1-3H3/t15-,16-/m1/s1
InChIKeyDDDJREKGVVLLTQ-HZPDHXFCSA-N
XLogP1.80
TPSA71.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.42
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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
(2S)-1-[(2R,4S)-4-methoxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-2-phenylpropan-1-one
CID 100629190
2-methoxy-1-[(2R,4R)-4-methoxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-2-phenylethanone
CID 128998715
N-benzyl-2-[(2R,4S)-4-methoxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]acetamide
CID 128997406
[(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
(4,5-diethylfuran-2-yl)-[(2R,4R)-4-methoxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone
CID 128966074
(2R)-1-[(2R,4R)-4-methoxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-2-methyl-3-thiophen-2-ylpropan-1-one
CID 129326408
1-[(2R,4R)-4-methoxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-2-methyl-2-thiophen-2-ylpropan-1-one
CID 129004741
[(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
[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
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
(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

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl(methyl)amino]-1-[(2R,4R)-4-methoxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-[benzyl(methyl)amino]-1-[(2R,4R)-4-methoxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]ethanone (CID 129004728) is 2-[benzyl(methyl)amino]-1-[(2R,4R)-4-methoxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-[benzyl(methyl)amino]-1-[(2R,4R)-4-methoxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-[benzyl(methyl)amino]-1-[(2R,4R)-4-methoxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]ethanone is CO[C@@H]1C[C@H](c2nc(C)no2)N(C(=O)CN(C)Cc2ccccc2)C1.
What is the InChIKey of 2-[benzyl(methyl)amino]-1-[(2R,4R)-4-methoxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]ethanone?
The InChIKey is DDDJREKGVVLLTQ-HZPDHXFCSA-N. The full InChI is InChI=1S/C18H24N4O3/c1-13-19-18(25-20-13)16-9-15(24-3)11-22(16)17(23)12-21(2)10-14-7-5-4-6-8-14/h4-8,15-16H,9-12H2,1-3H3/t15-,16-/m1/s1.
What are the key properties of 2-[benzyl(methyl)amino]-1-[(2R,4R)-4-methoxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]ethanone?
2-[benzyl(methyl)amino]-1-[(2R,4R)-4-methoxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]ethanone has a molecular weight of 344.42 g/mol, XLogP of 1.80, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl(methyl)amino]-1-[(2R,4R)-4-methoxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 129004728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).