[(2R,3R,6S)-2-methyl-6-(13-oxotetradecyl)piperidin-3-yl] acetate;hydrochloride

C22H42ClNO3 — CID 11682845

IUPAC[(2R,3R,6S)-2-methyl-6-(13-oxotetradecyl)piperidin-3-yl] acetate;hydrochloride
SMILESCC(=O)CCCCCCCCCCCC[C@H]1CC[C@@H](OC(C)=O)[C@@H](C)N1.Cl
InChIInChI=1S/C22H41NO3.ClH/c1-18(24)14-12-10-8-6-4-5-7-9-11-13-15-21-16-17-22(19(2)23-21)26-20(3)25;/h19,21-23H,4-17H2,1-3H3;1H/t19-,21+,22-;/m1./s1
InChIKeyTXUOSKWTFYTNBN-VZOQGOGTSA-N
MW404.04 g/mol
LogP5.75
Rot. Bonds14

About [(2R,3R,6S)-2-methyl-6-(13-oxotetradecyl)piperidin-3-yl] acetate;hydrochloride

[(2R,3R,6S)-2-methyl-6-(13-oxotetradecyl)piperidin-3-yl] acetate;hydrochloride (PubChem CID 11682845) has the molecular formula C22H42ClNO3 and a molecular weight of 404.04 g/mol. Its IUPAC name is [(2R,3R,6S)-2-methyl-6-(13-oxotetradecyl)piperidin-3-yl] acetate;hydrochloride.

Molecular Properties

Compound Name[(2R,3R,6S)-2-methyl-6-(13-oxotetradecyl)piperidin-3-yl] acetate;hydrochloride
PubChem CID11682845
Molecular FormulaC22H42ClNO3
Molecular Weight404.04 g/mol
Exact Mass403.29
IUPAC Name[(2R,3R,6S)-2-methyl-6-(13-oxotetradecyl)piperidin-3-yl] acetate;hydrochloride
SMILESCC(=O)CCCCCCCCCCCC[C@H]1CC[C@@H](OC(C)=O)[C@@H](C)N1.Cl
InChIInChI=1S/C22H41NO3.ClH/c1-18(24)14-12-10-8-6-4-5-7-9-11-13-15-21-16-17-22(19(2)23-21)26-20(3)25;/h19,21-23H,4-17H2,1-3H3;1H/t19-,21+,22-;/m1./s1
InChIKeyTXUOSKWTFYTNBN-VZOQGOGTSA-N
XLogP5.75
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.04
LogP ≤ 55.75
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 [(2R,3R,6S)-2-methyl-6-(13-oxotetradecyl)piperidin-3-yl] acetate;hydrochloride?
The IUPAC name of [(2R,3R,6S)-2-methyl-6-(13-oxotetradecyl)piperidin-3-yl] acetate;hydrochloride (CID 11682845) is [(2R,3R,6S)-2-methyl-6-(13-oxotetradecyl)piperidin-3-yl] acetate;hydrochloride.
What is the SMILES notation for [(2R,3R,6S)-2-methyl-6-(13-oxotetradecyl)piperidin-3-yl] acetate;hydrochloride?
The canonical SMILES for [(2R,3R,6S)-2-methyl-6-(13-oxotetradecyl)piperidin-3-yl] acetate;hydrochloride is CC(=O)CCCCCCCCCCCC[C@H]1CC[C@@H](OC(C)=O)[C@@H](C)N1.Cl.
What is the InChIKey of [(2R,3R,6S)-2-methyl-6-(13-oxotetradecyl)piperidin-3-yl] acetate;hydrochloride?
The InChIKey is TXUOSKWTFYTNBN-VZOQGOGTSA-N. The full InChI is InChI=1S/C22H41NO3.ClH/c1-18(24)14-12-10-8-6-4-5-7-9-11-13-15-21-16-17-22(19(2)23-21)26-20(3)25;/h19,21-23H,4-17H2,1-3H3;1H/t19-,21+,22-;/m1./s1.
What are the key properties of [(2R,3R,6S)-2-methyl-6-(13-oxotetradecyl)piperidin-3-yl] acetate;hydrochloride?
[(2R,3R,6S)-2-methyl-6-(13-oxotetradecyl)piperidin-3-yl] acetate;hydrochloride has a molecular weight of 404.04 g/mol, XLogP of 5.75, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,6S)-2-methyl-6-(13-oxotetradecyl)piperidin-3-yl] acetate;hydrochloride is sourced from PubChem (CID 11682845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).