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

C21H25NO4 — CID 70731735

IUPAC[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-[3-(3-methoxyphenyl)phenyl]methanone
SMILESCC[C@@]1(O)CCN(C(=O)c2cccc(-c3cccc(OC)c3)c2)C[C@H]1O
InChIInChI=1S/C21H25NO4/c1-3-21(25)10-11-22(14-19(21)23)20(24)17-8-4-6-15(12-17)16-7-5-9-18(13-16)26-2/h4-9,12-13,19,23,25H,3,10-11,14H2,1-2H3/t19-,21-/m1/s1
InChIKeyPLHRIJSPHVQJFS-TZIWHRDSSA-N
MW355.43 g/mol
LogP2.71
Rot. Bonds4

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

[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-[3-(3-methoxyphenyl)phenyl]methanone (PubChem CID 70731735) has the molecular formula C21H25NO4 and a molecular weight of 355.43 g/mol. Its IUPAC name is [(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-[3-(3-methoxyphenyl)phenyl]methanone.

Molecular Properties

Compound Name[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-[3-(3-methoxyphenyl)phenyl]methanone
PubChem CID70731735
Molecular FormulaC21H25NO4
Molecular Weight355.43 g/mol
Exact Mass355.18
IUPAC Name[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-[3-(3-methoxyphenyl)phenyl]methanone
SMILESCC[C@@]1(O)CCN(C(=O)c2cccc(-c3cccc(OC)c3)c2)C[C@H]1O
InChIInChI=1S/C21H25NO4/c1-3-21(25)10-11-22(14-19(21)23)20(24)17-8-4-6-15(12-17)16-7-5-9-18(13-16)26-2/h4-9,12-13,19,23,25H,3,10-11,14H2,1-2H3/t19-,21-/m1/s1
InChIKeyPLHRIJSPHVQJFS-TZIWHRDSSA-N
XLogP2.71
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.43
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-[3-(3-methoxyphenyl)phenyl]methanone with MolForge

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Related Compounds

6-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidine-1-carbonyl]-1,4-dihydroquinoxaline-2,3-dione
CID 70771275
[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-(furan-3-yl)methanone
CID 70751006
methyl 4-[3-(3-methoxyphenyl)benzoyl]piperazine-1-carboxylate
CID 134801650
(3-hydroxyazetidin-1-yl)-(3-methoxyphenyl)methanone
CID 63107497
[3-(4-fluorophenyl)phenyl]-[(3S,4S)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]methanone
CID 133111598
[(3R,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]-[3-(3-methoxyphenyl)phenyl]methanone
CID 155503912
3-[[4-hydroxy-1-[3-(3-methoxyphenyl)benzoyl]piperidin-4-yl]methyl]-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one
CID 169489894
[(1S,5S,6R,7R)-6-(hydroxymethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]-[3-(3-methoxyphenyl)phenyl]methanone
CID 154820850
(3-methoxyphenyl)-[(2S)-2-methylmorpholin-4-yl]methanone
CID 51710348
(6-chloro-3-pyridinyl)-[4-[3-(3-methoxyphenyl)benzoyl]piperazin-1-yl]methanone
CID 134803037
azepan-1-yl-(3-methoxyphenyl)methanone
CID 669437
(3-bromopiperidin-1-yl)-(3-methoxyphenyl)methanone
CID 80660380

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-[3-(3-methoxyphenyl)phenyl]methanone?
The IUPAC name of [(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-[3-(3-methoxyphenyl)phenyl]methanone (CID 70731735) is [(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-[3-(3-methoxyphenyl)phenyl]methanone.
What is the SMILES notation for [(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-[3-(3-methoxyphenyl)phenyl]methanone?
The canonical SMILES for [(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-[3-(3-methoxyphenyl)phenyl]methanone is CC[C@@]1(O)CCN(C(=O)c2cccc(-c3cccc(OC)c3)c2)C[C@H]1O.
What is the InChIKey of [(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-[3-(3-methoxyphenyl)phenyl]methanone?
The InChIKey is PLHRIJSPHVQJFS-TZIWHRDSSA-N. The full InChI is InChI=1S/C21H25NO4/c1-3-21(25)10-11-22(14-19(21)23)20(24)17-8-4-6-15(12-17)16-7-5-9-18(13-16)26-2/h4-9,12-13,19,23,25H,3,10-11,14H2,1-2H3/t19-,21-/m1/s1.
What are the key properties of [(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-[3-(3-methoxyphenyl)phenyl]methanone?
[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-[3-(3-methoxyphenyl)phenyl]methanone has a molecular weight of 355.43 g/mol, XLogP of 2.71, 4 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]-[3-(3-methoxyphenyl)phenyl]methanone is sourced from PubChem (CID 70731735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).