1-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-3-phenoxypropan-1-one

C16H20N4O3 — CID 128990463

IUPAC1-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-3-phenoxypropan-1-one
SMILESCO[C@@H]1C[C@@H](c2ncn[nH]2)N(C(=O)CCOc2ccccc2)C1
InChIInChI=1S/C16H20N4O3/c1-22-13-9-14(16-17-11-18-19-16)20(10-13)15(21)7-8-23-12-5-3-2-4-6-12/h2-6,11,13-14H,7-10H2,1H3,(H,17,18,19)/t13-,14+/m1/s1
InChIKeyOYGIFLZCTIGYHA-KGLIPLIRSA-N
MW316.36 g/mol
LogP1.56
Rot. Bonds6

About 1-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-3-phenoxypropan-1-one

1-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-3-phenoxypropan-1-one (PubChem CID 128990463) has the molecular formula C16H20N4O3 and a molecular weight of 316.36 g/mol. Its IUPAC name is 1-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-3-phenoxypropan-1-one.

Molecular Properties

Compound Name1-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-3-phenoxypropan-1-one
PubChem CID128990463
Molecular FormulaC16H20N4O3
Molecular Weight316.36 g/mol
Exact Mass316.15
IUPAC Name1-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-3-phenoxypropan-1-one
SMILESCO[C@@H]1C[C@@H](c2ncn[nH]2)N(C(=O)CCOc2ccccc2)C1
InChIInChI=1S/C16H20N4O3/c1-22-13-9-14(16-17-11-18-19-16)20(10-13)15(21)7-8-23-12-5-3-2-4-6-12/h2-6,11,13-14H,7-10H2,1H3,(H,17,18,19)/t13-,14+/m1/s1
InChIKeyOYGIFLZCTIGYHA-KGLIPLIRSA-N
XLogP1.56
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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
2-[3-(methoxymethyl)phenyl]-1-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]ethanone
CID 128985320
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
[(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
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]-(3,5,6-trimethylpyrazin-2-yl)methanone
CID 128985149
(2-cyclopropylquinolin-4-yl)-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone
CID 154737146
5-[(2S,4R)-4-methoxy-1-(2-phenylethylsulfonyl)pyrrolidin-2-yl]-1H-1,2,4-triazole
CID 128975087
1-[2-(aminomethyl)-4-methoxypiperidin-1-yl]-3-phenoxypropan-1-one
CID 115963342
(2S,4R)-4-methoxy-N-(5-methyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-7-yl)-2-(1H-1,2,4-triazol-5-yl)pyrrolidine-1-carboxamide
CID 128889278

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-3-phenoxypropan-1-one?
The IUPAC name of 1-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-3-phenoxypropan-1-one (CID 128990463) is 1-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-3-phenoxypropan-1-one.
What is the SMILES notation for 1-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-3-phenoxypropan-1-one?
The canonical SMILES for 1-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-3-phenoxypropan-1-one is CO[C@@H]1C[C@@H](c2ncn[nH]2)N(C(=O)CCOc2ccccc2)C1.
What is the InChIKey of 1-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-3-phenoxypropan-1-one?
The InChIKey is OYGIFLZCTIGYHA-KGLIPLIRSA-N. The full InChI is InChI=1S/C16H20N4O3/c1-22-13-9-14(16-17-11-18-19-16)20(10-13)15(21)7-8-23-12-5-3-2-4-6-12/h2-6,11,13-14H,7-10H2,1H3,(H,17,18,19)/t13-,14+/m1/s1.
What are the key properties of 1-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-3-phenoxypropan-1-one?
1-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-3-phenoxypropan-1-one has a molecular weight of 316.36 g/mol, XLogP of 1.56, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-3-phenoxypropan-1-one is sourced from PubChem (CID 128990463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).