2-[3-(methoxymethyl)phenyl]-1-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]ethanone

C17H22N4O3 — CID 128985320

IUPAC2-[3-(methoxymethyl)phenyl]-1-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]ethanone
SMILESCOCc1cccc(CC(=O)N2C[C@H](OC)C[C@H]2c2ncn[nH]2)c1
InChIInChI=1S/C17H22N4O3/c1-23-10-13-5-3-4-12(6-13)7-16(22)21-9-14(24-2)8-15(21)17-18-11-19-20-17/h3-6,11,14-15H,7-10H2,1-2H3,(H,18,19,20)/t14-,15+/m1/s1
InChIKeyALSUPCCOPXBEIY-CABCVRRESA-N
MW330.39 g/mol
LogP1.48
Rot. Bonds6

About 2-[3-(methoxymethyl)phenyl]-1-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]ethanone

2-[3-(methoxymethyl)phenyl]-1-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]ethanone (PubChem CID 128985320) has the molecular formula C17H22N4O3 and a molecular weight of 330.39 g/mol. Its IUPAC name is 2-[3-(methoxymethyl)phenyl]-1-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[3-(methoxymethyl)phenyl]-1-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]ethanone
PubChem CID128985320
Molecular FormulaC17H22N4O3
Molecular Weight330.39 g/mol
Exact Mass330.17
IUPAC Name2-[3-(methoxymethyl)phenyl]-1-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]ethanone
SMILESCOCc1cccc(CC(=O)N2C[C@H](OC)C[C@H]2c2ncn[nH]2)c1
InChIInChI=1S/C17H22N4O3/c1-23-10-13-5-3-4-12(6-13)7-16(22)21-9-14(24-2)8-15(21)17-18-11-19-20-17/h3-6,11,14-15H,7-10H2,1-2H3,(H,18,19,20)/t14-,15+/m1/s1
InChIKeyALSUPCCOPXBEIY-CABCVRRESA-N
XLogP1.48
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-3-phenoxypropan-1-one
CID 128990463
1-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-2-(7-methyl-1H-indol-3-yl)ethanone
CID 128985253
1-[2-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-methylpyridin-2-one
CID 128985321
2-(2,3-dihydroindol-1-yl)-1-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]ethanone
CID 128985139
1-benzofuran-2-yl-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone
CID 128985395
(3-chloro-2-methylphenyl)-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone
CID 128985182
[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-(3-phenyl-1,2-oxazol-5-yl)methanone
CID 128985231
[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-(3,5,6-trimethylpyrazin-2-yl)methanone
CID 128985149
5-[(2S,4R)-1-[(3-fluorophenyl)methylsulfonyl]-4-methoxypyrrolidin-2-yl]-1H-1,2,4-triazole
CID 128975092
5-[(2S,4R)-4-methoxy-1-(naphthalen-1-ylmethyl)pyrrolidin-2-yl]-1H-1,2,4-triazole
CID 128979976
(2-cyclopropylquinolin-4-yl)-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone
CID 154737146
1-[2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-[3-(methoxymethyl)phenyl]ethanone
CID 128990037

Frequently Asked Questions

What is the IUPAC name of 2-[3-(methoxymethyl)phenyl]-1-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-[3-(methoxymethyl)phenyl]-1-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]ethanone (CID 128985320) is 2-[3-(methoxymethyl)phenyl]-1-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-[3-(methoxymethyl)phenyl]-1-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-[3-(methoxymethyl)phenyl]-1-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]ethanone is COCc1cccc(CC(=O)N2C[C@H](OC)C[C@H]2c2ncn[nH]2)c1.
What is the InChIKey of 2-[3-(methoxymethyl)phenyl]-1-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]ethanone?
The InChIKey is ALSUPCCOPXBEIY-CABCVRRESA-N. The full InChI is InChI=1S/C17H22N4O3/c1-23-10-13-5-3-4-12(6-13)7-16(22)21-9-14(24-2)8-15(21)17-18-11-19-20-17/h3-6,11,14-15H,7-10H2,1-2H3,(H,18,19,20)/t14-,15+/m1/s1.
What are the key properties of 2-[3-(methoxymethyl)phenyl]-1-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]ethanone?
2-[3-(methoxymethyl)phenyl]-1-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]ethanone has a molecular weight of 330.39 g/mol, XLogP of 1.48, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(methoxymethyl)phenyl]-1-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 128985320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).