1-[(3R,4S)-3-ethyl-4-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]piperidin-1-yl]hexan-1-one

C20H36N2O3 — CID 7673421

IUPAC1-[(3R,4S)-3-ethyl-4-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]piperidin-1-yl]hexan-1-one
SMILESCCCCCC(=O)N1CC[C@@H](CC(=O)N2CCC(O)CC2)[C@@H](CC)C1
InChIInChI=1S/C20H36N2O3/c1-3-5-6-7-19(24)22-11-8-17(16(4-2)15-22)14-20(25)21-12-9-18(23)10-13-21/h16-18,23H,3-15H2,1-2H3/t16-,17-/m0/s1
InChIKeyBFKCRIYMKKHLRF-IRXDYDNUSA-N
MW352.52 g/mol
LogP2.81
Rot. Bonds7

About 1-[(3R,4S)-3-ethyl-4-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]piperidin-1-yl]hexan-1-one

1-[(3R,4S)-3-ethyl-4-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]piperidin-1-yl]hexan-1-one (PubChem CID 7673421) has the molecular formula C20H36N2O3 and a molecular weight of 352.52 g/mol. Its IUPAC name is 1-[(3R,4S)-3-ethyl-4-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]piperidin-1-yl]hexan-1-one.

Molecular Properties

Compound Name1-[(3R,4S)-3-ethyl-4-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]piperidin-1-yl]hexan-1-one
PubChem CID7673421
Molecular FormulaC20H36N2O3
Molecular Weight352.52 g/mol
Exact Mass352.27
IUPAC Name1-[(3R,4S)-3-ethyl-4-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]piperidin-1-yl]hexan-1-one
SMILESCCCCCC(=O)N1CC[C@@H](CC(=O)N2CCC(O)CC2)[C@@H](CC)C1
InChIInChI=1S/C20H36N2O3/c1-3-5-6-7-19(24)22-11-8-17(16(4-2)15-22)14-20(25)21-12-9-18(23)10-13-21/h16-18,23H,3-15H2,1-2H3/t16-,17-/m0/s1
InChIKeyBFKCRIYMKKHLRF-IRXDYDNUSA-N
XLogP2.81
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.52
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-[(3R,4S)-3-ethyl-4-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]piperidin-1-yl]hexan-1-one with MolForge

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Related Compounds

(5R)-5-[[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]methyl]-1-propan-2-ylpiperidin-2-one
CID 171359734
Cyclohexyl-[4-fluoro-4-[(4-hydroxypiperidin-1-yl)methyl]piperidin-1-yl]methanone
CID 157039119
Tert-butyl 4-[2-(3-ethyl-4-hydroxypiperidin-1-yl)-2-oxoethyl]piperidine-1-carboxylate
CID 11566556
Tert-butyl 4-[2-(4-hydroxy-3-methylpiperidin-1-yl)-2-oxoethyl]piperidine-1-carboxylate
CID 11609811
Tert-butyl 4-[2-(3-tert-butyl-4-hydroxypiperidin-1-yl)-2-oxoethyl]piperidine-1-carboxylate
CID 11625138
Tert-butyl 4-[2-(3-butan-2-yl-4-hydroxypiperidin-1-yl)-2-oxoethyl]piperidine-1-carboxylate
CID 11689479
Tert-butyl 4-[2-(4-hydroxy-3-propan-2-ylpiperidin-1-yl)-2-oxoethyl]piperidine-1-carboxylate
CID 11696343
3-[2-(4-Hydroxypiperidin-1-yl)-2-oxoethyl]-1-(1-methylpiperidin-4-yl)piperidin-2-one
CID 20590488
(4-Hydroxypiperidin-1-yl)-(1-methylpiperidin-4-yl)methanone
CID 84458625
1-[3-[3-(4-Hydroxypiperidin-1-yl)-2-methyl-3-oxopropyl]piperidin-1-yl]-2,2-dimethylpropan-1-one
CID 126670272
3-[1-(2,2-Dimethylpropanoyl)piperidin-3-yl]-1-(4-hydroxypiperidin-1-yl)-2,2-dimethylpropan-1-one
CID 134274418
Propyl 4-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]piperidine-1-carboxylate
CID 140051649

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4S)-3-ethyl-4-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]piperidin-1-yl]hexan-1-one?
The IUPAC name of 1-[(3R,4S)-3-ethyl-4-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]piperidin-1-yl]hexan-1-one (CID 7673421) is 1-[(3R,4S)-3-ethyl-4-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]piperidin-1-yl]hexan-1-one.
What is the SMILES notation for 1-[(3R,4S)-3-ethyl-4-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]piperidin-1-yl]hexan-1-one?
The canonical SMILES for 1-[(3R,4S)-3-ethyl-4-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]piperidin-1-yl]hexan-1-one is CCCCCC(=O)N1CC[C@@H](CC(=O)N2CCC(O)CC2)[C@@H](CC)C1.
What is the InChIKey of 1-[(3R,4S)-3-ethyl-4-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]piperidin-1-yl]hexan-1-one?
The InChIKey is BFKCRIYMKKHLRF-IRXDYDNUSA-N. The full InChI is InChI=1S/C20H36N2O3/c1-3-5-6-7-19(24)22-11-8-17(16(4-2)15-22)14-20(25)21-12-9-18(23)10-13-21/h16-18,23H,3-15H2,1-2H3/t16-,17-/m0/s1.
What are the key properties of 1-[(3R,4S)-3-ethyl-4-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]piperidin-1-yl]hexan-1-one?
1-[(3R,4S)-3-ethyl-4-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]piperidin-1-yl]hexan-1-one has a molecular weight of 352.52 g/mol, XLogP of 2.81, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4S)-3-ethyl-4-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]piperidin-1-yl]hexan-1-one is sourced from PubChem (CID 7673421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).