2-(2-chloro-6-methoxyphenyl)-1-[(2R,4S)-4-hydroxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]ethanone

C16H18ClN3O4 — CID 128997360

IUPAC2-(2-chloro-6-methoxyphenyl)-1-[(2R,4S)-4-hydroxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]ethanone
SMILESCOc1cccc(Cl)c1CC(=O)N1C[C@@H](O)C[C@@H]1c1nc(C)no1
InChIInChI=1S/C16H18ClN3O4/c1-9-18-16(24-19-9)13-6-10(21)8-20(13)15(22)7-11-12(17)4-3-5-14(11)23-2/h3-5,10,13,21H,6-8H2,1-2H3/t10-,13+/m0/s1
InChIKeyTUOZWNIJPBQGGP-GXFFZTMASA-N
MW351.79 g/mol
LogP1.92
Rot. Bonds4

About 2-(2-chloro-6-methoxyphenyl)-1-[(2R,4S)-4-hydroxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]ethanone

2-(2-chloro-6-methoxyphenyl)-1-[(2R,4S)-4-hydroxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]ethanone (PubChem CID 128997360) has the molecular formula C16H18ClN3O4 and a molecular weight of 351.79 g/mol. Its IUPAC name is 2-(2-chloro-6-methoxyphenyl)-1-[(2R,4S)-4-hydroxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2-chloro-6-methoxyphenyl)-1-[(2R,4S)-4-hydroxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]ethanone
PubChem CID128997360
Molecular FormulaC16H18ClN3O4
Molecular Weight351.79 g/mol
Exact Mass351.10
IUPAC Name2-(2-chloro-6-methoxyphenyl)-1-[(2R,4S)-4-hydroxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]ethanone
SMILESCOc1cccc(Cl)c1CC(=O)N1C[C@@H](O)C[C@@H]1c1nc(C)no1
InChIInChI=1S/C16H18ClN3O4/c1-9-18-16(24-19-9)13-6-10(21)8-20(13)15(22)7-11-12(17)4-3-5-14(11)23-2/h3-5,10,13,21H,6-8H2,1-2H3/t10-,13+/m0/s1
InChIKeyTUOZWNIJPBQGGP-GXFFZTMASA-N
XLogP1.92
TPSA88.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.79
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(2R,4R)-4-hydroxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-2-[(1S,2R)-2-phenylcyclopropyl]ethanone
CID 129344895
1-[(2R,4S)-4-hydroxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-2-indol-1-ylethanone
CID 129004432
(E)-1-[(2R,4R)-4-hydroxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-4-(4-methylphenyl)but-3-en-1-one
CID 128966039
(3R,5R)-1-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol
CID 128974083
(3R)-3-(2,4-difluorophenyl)-1-[(2R,4S)-4-hydroxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]butan-1-one
CID 129325804
3-(2,4-difluorophenyl)-1-[(2R,4R)-4-hydroxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]butan-1-one
CID 128967064
2-(2-chloro-6-methoxyphenyl)-1-[2-(1,5-dimethylpyrazol-4-yl)pyrrolidin-1-yl]ethanone
CID 86793609
(2S)-2-cyclopropyl-1-[(2R,4R)-4-hydroxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-2-phenylethanone
CID 129473001
1-[(2R,4R)-4-methoxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-2-(4-methylphenoxy)ethanone
CID 128973006
2-(2-chloro-6-methoxyphenyl)-1-[2-(1,3-dimethylpyrazol-4-yl)pyrrolidin-1-yl]ethanone
CID 136531704
(3R,5R)-5-(3-methyl-1,2,4-oxadiazol-5-yl)-1-(quinolin-8-ylmethyl)pyrrolidin-3-ol
CID 128968818
(3-chloro-5-fluorophenyl)-[(2R,4R)-4-hydroxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone
CID 128967890

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-6-methoxyphenyl)-1-[(2R,4S)-4-hydroxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(2-chloro-6-methoxyphenyl)-1-[(2R,4S)-4-hydroxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]ethanone (CID 128997360) is 2-(2-chloro-6-methoxyphenyl)-1-[(2R,4S)-4-hydroxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(2-chloro-6-methoxyphenyl)-1-[(2R,4S)-4-hydroxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(2-chloro-6-methoxyphenyl)-1-[(2R,4S)-4-hydroxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]ethanone is COc1cccc(Cl)c1CC(=O)N1C[C@@H](O)C[C@@H]1c1nc(C)no1.
What is the InChIKey of 2-(2-chloro-6-methoxyphenyl)-1-[(2R,4S)-4-hydroxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]ethanone?
The InChIKey is TUOZWNIJPBQGGP-GXFFZTMASA-N. The full InChI is InChI=1S/C16H18ClN3O4/c1-9-18-16(24-19-9)13-6-10(21)8-20(13)15(22)7-11-12(17)4-3-5-14(11)23-2/h3-5,10,13,21H,6-8H2,1-2H3/t10-,13+/m0/s1.
What are the key properties of 2-(2-chloro-6-methoxyphenyl)-1-[(2R,4S)-4-hydroxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]ethanone?
2-(2-chloro-6-methoxyphenyl)-1-[(2R,4S)-4-hydroxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]ethanone has a molecular weight of 351.79 g/mol, XLogP of 1.92, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-6-methoxyphenyl)-1-[(2R,4S)-4-hydroxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 128997360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).