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

C17H17N5O3 — CID 128985231

IUPAC[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-(3-phenyl-1,2-oxazol-5-yl)methanone
SMILESCO[C@@H]1C[C@@H](c2ncn[nH]2)N(C(=O)c2cc(-c3ccccc3)no2)C1
InChIInChI=1S/C17H17N5O3/c1-24-12-7-14(16-18-10-19-20-16)22(9-12)17(23)15-8-13(21-25-15)11-5-3-2-4-6-11/h2-6,8,10,12,14H,7,9H2,1H3,(H,18,19,20)/t12-,14+/m1/s1
InChIKeyKVRUIIHZSIMPBU-OCCSQVGLSA-N
MW339.36 g/mol
LogP2.06
Rot. Bonds4

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

[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-(3-phenyl-1,2-oxazol-5-yl)methanone (PubChem CID 128985231) has the molecular formula C17H17N5O3 and a molecular weight of 339.36 g/mol. Its IUPAC name is [(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-(3-phenyl-1,2-oxazol-5-yl)methanone.

Molecular Properties

Compound Name[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-(3-phenyl-1,2-oxazol-5-yl)methanone
PubChem CID128985231
Molecular FormulaC17H17N5O3
Molecular Weight339.36 g/mol
Exact Mass339.13
IUPAC Name[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-(3-phenyl-1,2-oxazol-5-yl)methanone
SMILESCO[C@@H]1C[C@@H](c2ncn[nH]2)N(C(=O)c2cc(-c3ccccc3)no2)C1
InChIInChI=1S/C17H17N5O3/c1-24-12-7-14(16-18-10-19-20-16)22(9-12)17(23)15-8-13(21-25-15)11-5-3-2-4-6-11/h2-6,8,10,12,14H,7,9H2,1H3,(H,18,19,20)/t12-,14+/m1/s1
InChIKeyKVRUIIHZSIMPBU-OCCSQVGLSA-N
XLogP2.06
TPSA97.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.36
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-(3-phenyl-1,2-oxazol-5-yl)methanone with MolForge

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Launch Full Analysis

Related Compounds

1-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-3-phenoxypropan-1-one
CID 128990463
(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
[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-[3-(4-methylphenyl)-1,2-oxazol-5-yl]methanone
CID 128982599
5-[(2S,4R)-4-methoxy-1-(2-phenylethylsulfonyl)pyrrolidin-2-yl]-1H-1,2,4-triazole
CID 128975087
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
[(2S,4R)-4-methoxy-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-(3-methyl-1,2-oxazol-5-yl)methanone
CID 128985134
(3-ethoxy-1,2-oxazol-5-yl)-[(4R)-2-(1H-imidazol-2-yl)-4-methoxypyrrolidin-1-yl]methanone
CID 154765171
(3-cyclopropyl-1,2-oxazol-5-yl)-[(2S,4R)-4-methoxy-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methanone
CID 128985363
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
(3S,4S)-4-methyl-1-(3-phenyl-1,2-oxazole-5-carbonyl)pyrrolidine-3-carboxylic acid
CID 120952058
(2-methylpiperazin-1-yl)-(3-phenyl-1,2-oxazol-5-yl)methanone
CID 119473005

Frequently Asked Questions

What is the IUPAC name of [(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-(3-phenyl-1,2-oxazol-5-yl)methanone?
The IUPAC name of [(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) is [(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-(3-phenyl-1,2-oxazol-5-yl)methanone.
What is the SMILES notation for [(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-(3-phenyl-1,2-oxazol-5-yl)methanone?
The canonical SMILES for [(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-(3-phenyl-1,2-oxazol-5-yl)methanone is CO[C@@H]1C[C@@H](c2ncn[nH]2)N(C(=O)c2cc(-c3ccccc3)no2)C1.
What is the InChIKey of [(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-(3-phenyl-1,2-oxazol-5-yl)methanone?
The InChIKey is KVRUIIHZSIMPBU-OCCSQVGLSA-N. The full InChI is InChI=1S/C17H17N5O3/c1-24-12-7-14(16-18-10-19-20-16)22(9-12)17(23)15-8-13(21-25-15)11-5-3-2-4-6-11/h2-6,8,10,12,14H,7,9H2,1H3,(H,18,19,20)/t12-,14+/m1/s1.
What are the key properties of [(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-(3-phenyl-1,2-oxazol-5-yl)methanone?
[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-(3-phenyl-1,2-oxazol-5-yl)methanone has a molecular weight of 339.36 g/mol, XLogP of 2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-(3-phenyl-1,2-oxazol-5-yl)methanone is sourced from PubChem (CID 128985231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).