1-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]-2-pyridin-4-ylsulfanylethanone

C13H18N2O2S — CID 70761712

IUPAC1-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]-2-pyridin-4-ylsulfanylethanone
SMILESC[C@@H]1CN(C(=O)CSc2ccncc2)C[C@]1(C)O
InChIInChI=1S/C13H18N2O2S/c1-10-7-15(9-13(10,2)17)12(16)8-18-11-3-5-14-6-4-11/h3-6,10,17H,7-9H2,1-2H3/t10-,13+/m1/s1
InChIKeyRZADQFCTNMENFZ-MFKMUULPSA-N
MW266.37 g/mol
LogP1.40
Rot. Bonds3

About 1-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]-2-pyridin-4-ylsulfanylethanone

1-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]-2-pyridin-4-ylsulfanylethanone (PubChem CID 70761712) has the molecular formula C13H18N2O2S and a molecular weight of 266.37 g/mol. Its IUPAC name is 1-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]-2-pyridin-4-ylsulfanylethanone.

Molecular Properties

Compound Name1-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]-2-pyridin-4-ylsulfanylethanone
PubChem CID70761712
Molecular FormulaC13H18N2O2S
Molecular Weight266.37 g/mol
Exact Mass266.11
IUPAC Name1-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]-2-pyridin-4-ylsulfanylethanone
SMILESC[C@@H]1CN(C(=O)CSc2ccncc2)C[C@]1(C)O
InChIInChI=1S/C13H18N2O2S/c1-10-7-15(9-13(10,2)17)12(16)8-18-11-3-5-14-6-4-11/h3-6,10,17H,7-9H2,1-2H3/t10-,13+/m1/s1
InChIKeyRZADQFCTNMENFZ-MFKMUULPSA-N
XLogP1.40
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.37
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-methylpiperidin-1-yl)-2-pyridin-4-ylsulfanylethanone
CID 42892883
1-[(3R)-3-hydroxypyrrolidin-1-yl]-2-pyridin-4-ylsulfanylethanone
CID 66261905
1-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]-2-pyridin-4-ylsulfanylethanone
CID 129367706
3-methyl-1-(2-pyridin-4-ylsulfanylacetyl)piperidine-3-carboxylic acid
CID 63134016
1-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]-3-pyrazin-2-ylpropan-1-one
CID 72909963
1-[(3S)-3-phenylpiperidin-1-yl]-2-pyridin-4-ylsulfanylethanone
CID 95207742
[(3R)-1-(2-pyridin-4-ylsulfanylacetyl)pyrrolidin-3-yl]methanesulfonamide
CID 125161073
1-[4-(2-methylpropylsulfonyl)piperidin-1-yl]-2-pyridin-4-ylsulfanylethanone
CID 90590131
2-pyridin-4-ylsulfanyl-1-[3-(triazol-1-yl)azetidin-1-yl]ethanone
CID 121154788
[4-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]piperidin-1-yl]-pyridin-4-ylmethanone
CID 72849329
1-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]-2-phenylmethoxyethanone
CID 72854004
1-[4-(4-hydroxybenzoyl)piperidin-1-yl]-2-pyridin-4-ylsulfanylethanone
CID 78840834

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]-2-pyridin-4-ylsulfanylethanone?
The IUPAC name of 1-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]-2-pyridin-4-ylsulfanylethanone (CID 70761712) is 1-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]-2-pyridin-4-ylsulfanylethanone.
What is the SMILES notation for 1-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]-2-pyridin-4-ylsulfanylethanone?
The canonical SMILES for 1-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]-2-pyridin-4-ylsulfanylethanone is C[C@@H]1CN(C(=O)CSc2ccncc2)C[C@]1(C)O.
What is the InChIKey of 1-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]-2-pyridin-4-ylsulfanylethanone?
The InChIKey is RZADQFCTNMENFZ-MFKMUULPSA-N. The full InChI is InChI=1S/C13H18N2O2S/c1-10-7-15(9-13(10,2)17)12(16)8-18-11-3-5-14-6-4-11/h3-6,10,17H,7-9H2,1-2H3/t10-,13+/m1/s1.
What are the key properties of 1-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]-2-pyridin-4-ylsulfanylethanone?
1-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]-2-pyridin-4-ylsulfanylethanone has a molecular weight of 266.37 g/mol, XLogP of 1.40, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]-2-pyridin-4-ylsulfanylethanone is sourced from PubChem (CID 70761712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).