[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-(4-methylsulfanylphenyl)methanone

C15H21NO3S — CID 70761887

IUPAC[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-(4-methylsulfanylphenyl)methanone
SMILESCC[C@@]1(O)CCN(C(=O)c2ccc(SC)cc2)C[C@H]1O
InChIInChI=1S/C15H21NO3S/c1-3-15(19)8-9-16(10-13(15)17)14(18)11-4-6-12(20-2)7-5-11/h4-7,13,17,19H,3,8-10H2,1-2H3/t13-,15-/m1/s1
InChIKeyUMAGCGKZCVJPRP-UKRRQHHQSA-N
MW295.40 g/mol
LogP1.76
Rot. Bonds3

About [(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-(4-methylsulfanylphenyl)methanone

[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-(4-methylsulfanylphenyl)methanone (PubChem CID 70761887) has the molecular formula C15H21NO3S and a molecular weight of 295.40 g/mol. Its IUPAC name is [(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-(4-methylsulfanylphenyl)methanone.

Molecular Properties

Compound Name[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-(4-methylsulfanylphenyl)methanone
PubChem CID70761887
Molecular FormulaC15H21NO3S
Molecular Weight295.40 g/mol
Exact Mass295.12
IUPAC Name[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-(4-methylsulfanylphenyl)methanone
SMILESCC[C@@]1(O)CCN(C(=O)c2ccc(SC)cc2)C[C@H]1O
InChIInChI=1S/C15H21NO3S/c1-3-15(19)8-9-16(10-13(15)17)14(18)11-4-6-12(20-2)7-5-11/h4-7,13,17,19H,3,8-10H2,1-2H3/t13-,15-/m1/s1
InChIKeyUMAGCGKZCVJPRP-UKRRQHHQSA-N
XLogP1.76
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.40
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 57404478
(5aR,6S,7S,8R)-6,7,8-trihydroxy-6,7,8,9-tetrahydro-5aH-pyrido[2,1-b][1,3]benzothiazin-11-one
CID 70689670
N,N-dimethyl-2-{4-[2-(methylthio)benzoyl]-2-morpholinyl}ethanamine
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(5aR,6R,7R,8R)-6,7,8-trihydroxy-6,7,8,9-tetrahydro-5aH-pyrido[2,1-b][1,3]benzothiazin-11-one
CID 70681280
(5aS,6R,7R,8R)-6,7,8-trihydroxy-6,7,8,9-tetrahydro-5aH-pyrido[2,1-b][1,3]benzothiazin-11-one
CID 70689669
{(3R*,4R*)-4-{[(2-methoxyethyl)(methyl)amino]methyl}-1-[4-(methylthio)benzoyl]pyrrolidin-3-yl}methanol
CID 70721395
2-[(4-{[2-(3-Methoxypropyl)-1-piperidinyl]carbonyl}phenyl)thio]ethanol
CID 70759129
1-(2-Hydroxypentyl)-6,6-dimethyl-4-(4-methylsulfanylbenzoyl)-1,4-diazepan-2-one
CID 118738466
1-Ethyl-6-hydroxy-4-(4-methylsulfanylbenzoyl)-1,4-diazepan-2-one
CID 118738645
(2,6-Dimethylmorpholin-4-yl)[2-(methylsulfanyl)phenyl]methanone
CID 6461618
{(3R*,4R*)-4-[(4-methylpiperazin-1-yl)methyl]-1-[4-(methylthio)benzoyl]pyrrolidin-3-yl}methanol
CID 72842504
1-Benzyl-4-[4-(methylthio)benzoyl]-1,4-diazepan-6-ol
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Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-(4-methylsulfanylphenyl)methanone?
The IUPAC name of [(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-(4-methylsulfanylphenyl)methanone (CID 70761887) is [(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-(4-methylsulfanylphenyl)methanone.
What is the SMILES notation for [(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-(4-methylsulfanylphenyl)methanone?
The canonical SMILES for [(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-(4-methylsulfanylphenyl)methanone is CC[C@@]1(O)CCN(C(=O)c2ccc(SC)cc2)C[C@H]1O.
What is the InChIKey of [(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-(4-methylsulfanylphenyl)methanone?
The InChIKey is UMAGCGKZCVJPRP-UKRRQHHQSA-N. The full InChI is InChI=1S/C15H21NO3S/c1-3-15(19)8-9-16(10-13(15)17)14(18)11-4-6-12(20-2)7-5-11/h4-7,13,17,19H,3,8-10H2,1-2H3/t13-,15-/m1/s1.
What are the key properties of [(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-(4-methylsulfanylphenyl)methanone?
[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-(4-methylsulfanylphenyl)methanone has a molecular weight of 295.40 g/mol, XLogP of 1.76, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-(4-methylsulfanylphenyl)methanone is sourced from PubChem (CID 70761887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).