2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R,4R)-3-hydroxy-4-(pyridin-4-ylmethyl)pyrrolidin-1-yl]ethanone

C17H21N3O3 — CID 134709988

IUPAC2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R,4R)-3-hydroxy-4-(pyridin-4-ylmethyl)pyrrolidin-1-yl]ethanone
SMILESCc1noc(C)c1CC(=O)N1C[C@@H](Cc2ccncc2)[C@@H](O)C1
InChIInChI=1S/C17H21N3O3/c1-11-15(12(2)23-19-11)8-17(22)20-9-14(16(21)10-20)7-13-3-5-18-6-4-13/h3-6,14,16,21H,7-10H2,1-2H3/t14-,16+/m1/s1
InChIKeyWKRSIJAKGUQQNO-ZBFHGGJFSA-N
MW315.37 g/mol
LogP1.29
Rot. Bonds4

About 2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R,4R)-3-hydroxy-4-(pyridin-4-ylmethyl)pyrrolidin-1-yl]ethanone

2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R,4R)-3-hydroxy-4-(pyridin-4-ylmethyl)pyrrolidin-1-yl]ethanone (PubChem CID 134709988) has the molecular formula C17H21N3O3 and a molecular weight of 315.37 g/mol. Its IUPAC name is 2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R,4R)-3-hydroxy-4-(pyridin-4-ylmethyl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R,4R)-3-hydroxy-4-(pyridin-4-ylmethyl)pyrrolidin-1-yl]ethanone
PubChem CID134709988
Molecular FormulaC17H21N3O3
Molecular Weight315.37 g/mol
Exact Mass315.16
IUPAC Name2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R,4R)-3-hydroxy-4-(pyridin-4-ylmethyl)pyrrolidin-1-yl]ethanone
SMILESCc1noc(C)c1CC(=O)N1C[C@@H](Cc2ccncc2)[C@@H](O)C1
InChIInChI=1S/C17H21N3O3/c1-11-15(12(2)23-19-11)8-17(22)20-9-14(16(21)10-20)7-13-3-5-18-6-4-13/h3-6,14,16,21H,7-10H2,1-2H3/t14-,16+/m1/s1
InChIKeyWKRSIJAKGUQQNO-ZBFHGGJFSA-N
XLogP1.29
TPSA79.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3S,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]ethanone
CID 134714631
2-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[(3R,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]acetamide
CID 135105074
1-[(3S,4R)-3-hydroxy-4-(pyridin-4-ylmethyl)pyrrolidin-1-yl]-2-(3,4,5-trimethoxyphenyl)ethanone
CID 134698022
2-[1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]azetidin-3-yl]propanoic acid
CID 116681238
2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(3-ethylsulfonylazetidin-1-yl)ethanone
CID 121164442
3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3S,4R)-3-hydroxy-4-(quinolin-2-ylmethyl)pyrrolidin-1-yl]propan-1-one
CID 134700993
2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]ethanone
CID 122251478
2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(3-pyrimidin-4-ylpiperidin-1-yl)ethanone
CID 110096420
3-[2-[(3S,4R)-3-hydroxy-4-(pyridin-4-ylmethyl)pyrrolidin-1-yl]-2-oxoethyl]-1,3-oxazolidin-2-one
CID 135094089
2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3S)-3-pyridin-3-yloxypyrrolidin-1-yl]ethanone
CID 129382162
(1,2-dimethylpyrrol-3-yl)-[(3R,4R)-3-hydroxy-4-(pyridin-4-ylmethyl)pyrrolidin-1-yl]methanone
CID 135093804
2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-pyridin-3-yloxypiperidin-1-yl)ethanone
CID 90566099

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R,4R)-3-hydroxy-4-(pyridin-4-ylmethyl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R,4R)-3-hydroxy-4-(pyridin-4-ylmethyl)pyrrolidin-1-yl]ethanone (CID 134709988) is 2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R,4R)-3-hydroxy-4-(pyridin-4-ylmethyl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R,4R)-3-hydroxy-4-(pyridin-4-ylmethyl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R,4R)-3-hydroxy-4-(pyridin-4-ylmethyl)pyrrolidin-1-yl]ethanone is Cc1noc(C)c1CC(=O)N1C[C@@H](Cc2ccncc2)[C@@H](O)C1.
What is the InChIKey of 2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R,4R)-3-hydroxy-4-(pyridin-4-ylmethyl)pyrrolidin-1-yl]ethanone?
The InChIKey is WKRSIJAKGUQQNO-ZBFHGGJFSA-N. The full InChI is InChI=1S/C17H21N3O3/c1-11-15(12(2)23-19-11)8-17(22)20-9-14(16(21)10-20)7-13-3-5-18-6-4-13/h3-6,14,16,21H,7-10H2,1-2H3/t14-,16+/m1/s1.
What are the key properties of 2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R,4R)-3-hydroxy-4-(pyridin-4-ylmethyl)pyrrolidin-1-yl]ethanone?
2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R,4R)-3-hydroxy-4-(pyridin-4-ylmethyl)pyrrolidin-1-yl]ethanone has a molecular weight of 315.37 g/mol, XLogP of 1.29, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R,4R)-3-hydroxy-4-(pyridin-4-ylmethyl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 134709988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).