[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-(3-methoxy-5-methylthiophen-2-yl)methanone

C14H21NO4S — CID 70772159

IUPAC[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-(3-methoxy-5-methylthiophen-2-yl)methanone
SMILESCC[C@@]1(O)CCN(C(=O)c2sc(C)cc2OC)C[C@H]1O
InChIInChI=1S/C14H21NO4S/c1-4-14(18)5-6-15(8-11(14)16)13(17)12-10(19-3)7-9(2)20-12/h7,11,16,18H,4-6,8H2,1-3H3/t11-,14-/m1/s1
InChIKeyQOWMTHFPIFGAJV-BXUZGUMPSA-N
MW299.39 g/mol
LogP1.41
Rot. Bonds3

About [(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-(3-methoxy-5-methylthiophen-2-yl)methanone

[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-(3-methoxy-5-methylthiophen-2-yl)methanone (PubChem CID 70772159) has the molecular formula C14H21NO4S and a molecular weight of 299.39 g/mol. Its IUPAC name is [(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-(3-methoxy-5-methylthiophen-2-yl)methanone.

Molecular Properties

Compound Name[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-(3-methoxy-5-methylthiophen-2-yl)methanone
PubChem CID70772159
Molecular FormulaC14H21NO4S
Molecular Weight299.39 g/mol
Exact Mass299.12
IUPAC Name[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-(3-methoxy-5-methylthiophen-2-yl)methanone
SMILESCC[C@@]1(O)CCN(C(=O)c2sc(C)cc2OC)C[C@H]1O
InChIInChI=1S/C14H21NO4S/c1-4-14(18)5-6-15(8-11(14)16)13(17)12-10(19-3)7-9(2)20-12/h7,11,16,18H,4-6,8H2,1-3H3/t11-,14-/m1/s1
InChIKeyQOWMTHFPIFGAJV-BXUZGUMPSA-N
XLogP1.41
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.39
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-[3-(3-methoxyphenyl)phenyl]methanone
CID 70731735
[(3R,5S)-3,5-dimethylpiperazin-1-yl]-(3-methoxy-5-methylthiophen-2-yl)methanone
CID 124590377
[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-(furan-3-yl)methanone
CID 70751006
(3-methoxy-5-methylthiophen-2-yl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
CID 120995788
6-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidine-1-carbonyl]-1,4-dihydroquinoxaline-2,3-dione
CID 70771275
(4-benzylpiperidin-1-yl)-(3-methoxy-5-methylthiophen-2-yl)methanone
CID 68628444
[(3S,4S)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)methanone
CID 133132123
[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-(2-morpholin-4-ylpyrimidin-5-yl)methanone
CID 70750730
[(3S,4S)-3,4-dihydroxy-4-phenylpiperidin-1-yl]-(2,4,5-trimethoxyphenyl)methanone
CID 162638332
[(3R,4S)-3,4-dihydroxy-4-methylpiperidin-1-yl]-(4-ethyl-2-methyl-1,3-thiazol-5-yl)methanone
CID 133121944
(3-hydroxy-4,4-dimethylpiperidin-1-yl)-(2-methoxyphenyl)methanone
CID 115269834
[3-(aminomethyl)pyrrolidin-1-yl]-[3-(difluoromethoxy)-5-methylthiophen-2-yl]methanone
CID 119487308

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-(3-methoxy-5-methylthiophen-2-yl)methanone?
The IUPAC name of [(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-(3-methoxy-5-methylthiophen-2-yl)methanone (CID 70772159) is [(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-(3-methoxy-5-methylthiophen-2-yl)methanone.
What is the SMILES notation for [(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-(3-methoxy-5-methylthiophen-2-yl)methanone?
The canonical SMILES for [(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-(3-methoxy-5-methylthiophen-2-yl)methanone is CC[C@@]1(O)CCN(C(=O)c2sc(C)cc2OC)C[C@H]1O.
What is the InChIKey of [(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-(3-methoxy-5-methylthiophen-2-yl)methanone?
The InChIKey is QOWMTHFPIFGAJV-BXUZGUMPSA-N. The full InChI is InChI=1S/C14H21NO4S/c1-4-14(18)5-6-15(8-11(14)16)13(17)12-10(19-3)7-9(2)20-12/h7,11,16,18H,4-6,8H2,1-3H3/t11-,14-/m1/s1.
What are the key properties of [(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-(3-methoxy-5-methylthiophen-2-yl)methanone?
[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-(3-methoxy-5-methylthiophen-2-yl)methanone has a molecular weight of 299.39 g/mol, XLogP of 1.41, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-(3-methoxy-5-methylthiophen-2-yl)methanone is sourced from PubChem (CID 70772159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).