1-[(3R,4S)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]-2-(2-methoxyethoxy)ethanone

C18H27NO4 — CID 133138344

IUPAC1-[(3R,4S)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]-2-(2-methoxyethoxy)ethanone
SMILESCOCCOCC(=O)N1CC[C@](C)(O)[C@H](Cc2ccccc2)C1
InChIInChI=1S/C18H27NO4/c1-18(21)8-9-19(17(20)14-23-11-10-22-2)13-16(18)12-15-6-4-3-5-7-15/h3-7,16,21H,8-14H2,1-2H3/t16-,18+/m1/s1
InChIKeyKIFDZPQONUAHJS-AEFFLSMTSA-N
MW321.42 g/mol
LogP1.49
Rot. Bonds7

About 1-[(3R,4S)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]-2-(2-methoxyethoxy)ethanone

1-[(3R,4S)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]-2-(2-methoxyethoxy)ethanone (PubChem CID 133138344) has the molecular formula C18H27NO4 and a molecular weight of 321.42 g/mol. Its IUPAC name is 1-[(3R,4S)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]-2-(2-methoxyethoxy)ethanone.

Molecular Properties

Compound Name1-[(3R,4S)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]-2-(2-methoxyethoxy)ethanone
PubChem CID133138344
Molecular FormulaC18H27NO4
Molecular Weight321.42 g/mol
Exact Mass321.19
IUPAC Name1-[(3R,4S)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]-2-(2-methoxyethoxy)ethanone
SMILESCOCCOCC(=O)N1CC[C@](C)(O)[C@H](Cc2ccccc2)C1
InChIInChI=1S/C18H27NO4/c1-18(21)8-9-19(17(20)14-23-11-10-22-2)13-16(18)12-15-6-4-3-5-7-15/h3-7,16,21H,8-14H2,1-2H3/t16-,18+/m1/s1
InChIKeyKIFDZPQONUAHJS-AEFFLSMTSA-N
XLogP1.49
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4S)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]-2-(2-methoxyethoxy)ethanone?
The IUPAC name of 1-[(3R,4S)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]-2-(2-methoxyethoxy)ethanone (CID 133138344) is 1-[(3R,4S)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]-2-(2-methoxyethoxy)ethanone.
What is the SMILES notation for 1-[(3R,4S)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]-2-(2-methoxyethoxy)ethanone?
The canonical SMILES for 1-[(3R,4S)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]-2-(2-methoxyethoxy)ethanone is COCCOCC(=O)N1CC[C@](C)(O)[C@H](Cc2ccccc2)C1.
What is the InChIKey of 1-[(3R,4S)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]-2-(2-methoxyethoxy)ethanone?
The InChIKey is KIFDZPQONUAHJS-AEFFLSMTSA-N. The full InChI is InChI=1S/C18H27NO4/c1-18(21)8-9-19(17(20)14-23-11-10-22-2)13-16(18)12-15-6-4-3-5-7-15/h3-7,16,21H,8-14H2,1-2H3/t16-,18+/m1/s1.
What are the key properties of 1-[(3R,4S)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]-2-(2-methoxyethoxy)ethanone?
1-[(3R,4S)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]-2-(2-methoxyethoxy)ethanone has a molecular weight of 321.42 g/mol, XLogP of 1.49, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4S)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]-2-(2-methoxyethoxy)ethanone is sourced from PubChem (CID 133138344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).