[(2S,4R)-4-methoxy-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-(2-methyl-1,3-benzoxazol-4-yl)methanone

C17H19N5O3 — CID 167752603

IUPAC[(2S,4R)-4-methoxy-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-(2-methyl-1,3-benzoxazol-4-yl)methanone
SMILESCO[C@@H]1C[C@@H](c2nncn2C)N(C(=O)c2cccc3oc(C)nc23)C1
InChIInChI=1S/C17H19N5O3/c1-10-19-15-12(5-4-6-14(15)25-10)17(23)22-8-11(24-3)7-13(22)16-20-18-9-21(16)2/h4-6,9,11,13H,7-8H2,1-3H3/t11-,13+/m1/s1
InChIKeyDYIQODCBTPWTBM-YPMHNXCESA-N
MW341.37 g/mol
LogP1.87
Rot. Bonds3

About [(2S,4R)-4-methoxy-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-(2-methyl-1,3-benzoxazol-4-yl)methanone

[(2S,4R)-4-methoxy-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-(2-methyl-1,3-benzoxazol-4-yl)methanone (PubChem CID 167752603) has the molecular formula C17H19N5O3 and a molecular weight of 341.37 g/mol. Its IUPAC name is [(2S,4R)-4-methoxy-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-(2-methyl-1,3-benzoxazol-4-yl)methanone.

Molecular Properties

Compound Name[(2S,4R)-4-methoxy-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-(2-methyl-1,3-benzoxazol-4-yl)methanone
PubChem CID167752603
Molecular FormulaC17H19N5O3
Molecular Weight341.37 g/mol
Exact Mass341.15
IUPAC Name[(2S,4R)-4-methoxy-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-(2-methyl-1,3-benzoxazol-4-yl)methanone
SMILESCO[C@@H]1C[C@@H](c2nncn2C)N(C(=O)c2cccc3oc(C)nc23)C1
InChIInChI=1S/C17H19N5O3/c1-10-19-15-12(5-4-6-14(15)25-10)17(23)22-8-11(24-3)7-13(22)16-20-18-9-21(16)2/h4-6,9,11,13H,7-8H2,1-3H3/t11-,13+/m1/s1
InChIKeyDYIQODCBTPWTBM-YPMHNXCESA-N
XLogP1.87
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [(2S,4R)-4-methoxy-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-(2-methyl-1,3-benzoxazol-4-yl)methanone with MolForge

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Related Compounds

1H-indol-7-yl-[(2S,4R)-4-methoxy-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methanone
CID 128983630
1-[(2S,4R)-4-methoxy-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-2-phenylmethoxyethanone
CID 128983901
1-[(2S,4R)-4-methoxy-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-2-(4-methylpiperidin-1-yl)ethanone
CID 128983653
methyl 2-methyl-1,3-benzoxazole-4-carboxylate
CID 14616762
(2,3-dimethyl-1H-indol-7-yl)-[(2R,4S)-4-methoxy-2-(5-methyl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]methanone
CID 154802338
N-(3-ethylphenyl)-2-[(2S,4R)-4-methoxy-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]acetamide
CID 126802242
1-(2-methyl-1,3-benzoxazol-4-yl)ethanone
CID 59626054
3-[(2S,4R)-4-methoxy-1-[2-(3-methylphenoxy)ethyl]pyrrolidin-2-yl]-4-methyl-1,2,4-triazole
CID 128982119
2-[[(2S,4R)-4-methoxy-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methyl]-4-methylquinazoline
CID 167833377
cyclopropyl-[(2R,4S)-4-methoxy-2-(5-methyl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]methanone
CID 166228710
[(2S,4R)-2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-4-methoxypyrrolidin-1-yl]-(3-methylpyridazin-4-yl)methanone
CID 128985153
(3-chloro-2-methylphenyl)-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone
CID 128985182

Frequently Asked Questions

What is the IUPAC name of [(2S,4R)-4-methoxy-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-(2-methyl-1,3-benzoxazol-4-yl)methanone?
The IUPAC name of [(2S,4R)-4-methoxy-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-(2-methyl-1,3-benzoxazol-4-yl)methanone (CID 167752603) is [(2S,4R)-4-methoxy-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-(2-methyl-1,3-benzoxazol-4-yl)methanone.
What is the SMILES notation for [(2S,4R)-4-methoxy-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-(2-methyl-1,3-benzoxazol-4-yl)methanone?
The canonical SMILES for [(2S,4R)-4-methoxy-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-(2-methyl-1,3-benzoxazol-4-yl)methanone is CO[C@@H]1C[C@@H](c2nncn2C)N(C(=O)c2cccc3oc(C)nc23)C1.
What is the InChIKey of [(2S,4R)-4-methoxy-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-(2-methyl-1,3-benzoxazol-4-yl)methanone?
The InChIKey is DYIQODCBTPWTBM-YPMHNXCESA-N. The full InChI is InChI=1S/C17H19N5O3/c1-10-19-15-12(5-4-6-14(15)25-10)17(23)22-8-11(24-3)7-13(22)16-20-18-9-21(16)2/h4-6,9,11,13H,7-8H2,1-3H3/t11-,13+/m1/s1.
What are the key properties of [(2S,4R)-4-methoxy-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-(2-methyl-1,3-benzoxazol-4-yl)methanone?
[(2S,4R)-4-methoxy-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-(2-methyl-1,3-benzoxazol-4-yl)methanone has a molecular weight of 341.37 g/mol, XLogP of 1.87, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R)-4-methoxy-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-(2-methyl-1,3-benzoxazol-4-yl)methanone is sourced from PubChem (CID 167752603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).