1-[(3R,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]-2-methylsulfanylethanone

C12H18N2O3S — CID 135114259

IUPAC1-[(3R,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]-2-methylsulfanylethanone
SMILESCSCC(=O)N1C[C@@H](Cc2cc(C)no2)[C@@H](O)C1
InChIInChI=1S/C12H18N2O3S/c1-8-3-10(17-13-8)4-9-5-14(6-11(9)15)12(16)7-18-2/h3,9,11,15H,4-7H2,1-2H3/t9-,11+/m1/s1
InChIKeyCZFGXBSUCJUTLJ-KOLCDFICSA-N
MW270.35 g/mol
LogP0.71
Rot. Bonds4

About 1-[(3R,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]-2-methylsulfanylethanone

1-[(3R,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]-2-methylsulfanylethanone (PubChem CID 135114259) has the molecular formula C12H18N2O3S and a molecular weight of 270.35 g/mol. Its IUPAC name is 1-[(3R,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]-2-methylsulfanylethanone.

Molecular Properties

Compound Name1-[(3R,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]-2-methylsulfanylethanone
PubChem CID135114259
Molecular FormulaC12H18N2O3S
Molecular Weight270.35 g/mol
Exact Mass270.10
IUPAC Name1-[(3R,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]-2-methylsulfanylethanone
SMILESCSCC(=O)N1C[C@@H](Cc2cc(C)no2)[C@@H](O)C1
InChIInChI=1S/C12H18N2O3S/c1-8-3-10(17-13-8)4-9-5-14(6-11(9)15)12(16)7-18-2/h3,9,11,15H,4-7H2,1-2H3/t9-,11+/m1/s1
InChIKeyCZFGXBSUCJUTLJ-KOLCDFICSA-N
XLogP0.71
TPSA66.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-1-[(3R,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]ethanone
CID 135111947
2-(4-aminophenyl)-1-[(3R,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]ethanone;hydrochloride
CID 154915507
2-amino-1-[(3R,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]-2-methylpropan-1-one;hydrochloride
CID 154915545
(5-ethylthiophen-2-yl)-[(3S,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]methanone
CID 135098472
2-(4,6-dimethylquinolin-2-yl)sulfanyl-1-[(3R,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]ethanone
CID 155909362
1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-[(3R,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]ethanone
CID 135109516
(5-chloro-2-methylphenyl)-[(3S,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]methanone
CID 134698089
[(3R,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]-(4-hydroxy-3-methylphenyl)methanone
CID 135091669
(5-fluoro-3-pyridinyl)-[(3R,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]methanone
CID 135120323
(2,4-difluorophenyl)-[(3R,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]methanone
CID 134699567
(5-chloro-2-fluorophenyl)-[(3R,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]methanone
CID 134708385
5-[(3S,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidine-1-carbonyl]-1-methylpyridin-2-one
CID 135093330

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]-2-methylsulfanylethanone?
The IUPAC name of 1-[(3R,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]-2-methylsulfanylethanone (CID 135114259) is 1-[(3R,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]-2-methylsulfanylethanone.
What is the SMILES notation for 1-[(3R,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]-2-methylsulfanylethanone?
The canonical SMILES for 1-[(3R,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]-2-methylsulfanylethanone is CSCC(=O)N1C[C@@H](Cc2cc(C)no2)[C@@H](O)C1.
What is the InChIKey of 1-[(3R,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]-2-methylsulfanylethanone?
The InChIKey is CZFGXBSUCJUTLJ-KOLCDFICSA-N. The full InChI is InChI=1S/C12H18N2O3S/c1-8-3-10(17-13-8)4-9-5-14(6-11(9)15)12(16)7-18-2/h3,9,11,15H,4-7H2,1-2H3/t9-,11+/m1/s1.
What are the key properties of 1-[(3R,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]-2-methylsulfanylethanone?
1-[(3R,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]-2-methylsulfanylethanone has a molecular weight of 270.35 g/mol, XLogP of 0.71, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]-2-methylsulfanylethanone is sourced from PubChem (CID 135114259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).