[(2R,3R,6S)-1,2-dimethyl-6-(13-oxotetradecyl)piperidin-3-yl] acetate

C23H43NO3 — CID 24824135

IUPAC[(2R,3R,6S)-1,2-dimethyl-6-(13-oxotetradecyl)piperidin-3-yl] acetate
SMILESCC(=O)CCCCCCCCCCCC[C@H]1CC[C@@H](OC(C)=O)[C@@H](C)N1C
InChIInChI=1S/C23H43NO3/c1-19(25)15-13-11-9-7-5-6-8-10-12-14-16-22-17-18-23(27-21(3)26)20(2)24(22)4/h20,22-23H,5-18H2,1-4H3/t20-,22+,23-/m1/s1
InChIKeyGWUVVBGBGHVMSR-AKIFATBCSA-N
MW381.60 g/mol
LogP5.67
Rot. Bonds14

About [(2R,3R,6S)-1,2-dimethyl-6-(13-oxotetradecyl)piperidin-3-yl] acetate

[(2R,3R,6S)-1,2-dimethyl-6-(13-oxotetradecyl)piperidin-3-yl] acetate (PubChem CID 24824135) has the molecular formula C23H43NO3 and a molecular weight of 381.60 g/mol. Its IUPAC name is [(2R,3R,6S)-1,2-dimethyl-6-(13-oxotetradecyl)piperidin-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3R,6S)-1,2-dimethyl-6-(13-oxotetradecyl)piperidin-3-yl] acetate
PubChem CID24824135
Molecular FormulaC23H43NO3
Molecular Weight381.60 g/mol
Exact Mass381.32
IUPAC Name[(2R,3R,6S)-1,2-dimethyl-6-(13-oxotetradecyl)piperidin-3-yl] acetate
SMILESCC(=O)CCCCCCCCCCCC[C@H]1CC[C@@H](OC(C)=O)[C@@H](C)N1C
InChIInChI=1S/C23H43NO3/c1-19(25)15-13-11-9-7-5-6-8-10-12-14-16-22-17-18-23(27-21(3)26)20(2)24(22)4/h20,22-23H,5-18H2,1-4H3/t20-,22+,23-/m1/s1
InChIKeyGWUVVBGBGHVMSR-AKIFATBCSA-N
XLogP5.67
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.60
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-Methyl-6-(13-oxotetradecyl)piperidin-3-YL acetate, (2R,3R,6S)-
CID 10474155
Dicolinium Iodide
CID 71497
Propyl 10-hydroxy-11-piperidin-1-ylundecanoate
CID 16193371
Lassbio767
CID 11682845
[(2R,3R,6S)-2-methyl-6-(11-oxododecyl)piperidin-3-yl] acetate
CID 145991229
C17H34Ino4
CID 16682274
3-(2-Methylpiperidin-1-yl)propyl tetradecanoate
CID 115713
1-(Heptanoyloxy)-5-methyloctahydro-2H-quinolizin-5-ium bromide
CID 205429
3-(2-Methylpiperidin-1-yl)propyl tetradecanoate--hydrogen chloride (1/1)
CID 3051005
2-Dodecanone, 12-(5-hydroxy-1,6-dimethyl-2-piperidinyl)-, (2S-(2alpha,5alpha,6alpha))-
CID 156624
[(2R,3R,6R)-2-methyl-6-(11-oxododecyl)piperidin-3-yl] acetate
CID 11024260
[2-Methyl-6-(11-oxododecyl)piperidin-3-yl] acetate
CID 85370760

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,6S)-1,2-dimethyl-6-(13-oxotetradecyl)piperidin-3-yl] acetate?
The IUPAC name of [(2R,3R,6S)-1,2-dimethyl-6-(13-oxotetradecyl)piperidin-3-yl] acetate (CID 24824135) is [(2R,3R,6S)-1,2-dimethyl-6-(13-oxotetradecyl)piperidin-3-yl] acetate.
What is the SMILES notation for [(2R,3R,6S)-1,2-dimethyl-6-(13-oxotetradecyl)piperidin-3-yl] acetate?
The canonical SMILES for [(2R,3R,6S)-1,2-dimethyl-6-(13-oxotetradecyl)piperidin-3-yl] acetate is CC(=O)CCCCCCCCCCCC[C@H]1CC[C@@H](OC(C)=O)[C@@H](C)N1C.
What is the InChIKey of [(2R,3R,6S)-1,2-dimethyl-6-(13-oxotetradecyl)piperidin-3-yl] acetate?
The InChIKey is GWUVVBGBGHVMSR-AKIFATBCSA-N. The full InChI is InChI=1S/C23H43NO3/c1-19(25)15-13-11-9-7-5-6-8-10-12-14-16-22-17-18-23(27-21(3)26)20(2)24(22)4/h20,22-23H,5-18H2,1-4H3/t20-,22+,23-/m1/s1.
What are the key properties of [(2R,3R,6S)-1,2-dimethyl-6-(13-oxotetradecyl)piperidin-3-yl] acetate?
[(2R,3R,6S)-1,2-dimethyl-6-(13-oxotetradecyl)piperidin-3-yl] acetate has a molecular weight of 381.60 g/mol, XLogP of 5.67, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,6S)-1,2-dimethyl-6-(13-oxotetradecyl)piperidin-3-yl] acetate is sourced from PubChem (CID 24824135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).