[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] (3S)-3-(aminomethyl)-5-methylhexanoate;hydrochloride

C17H33ClN2O3 — CID 122155414

IUPAC[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] (3S)-3-(aminomethyl)-5-methylhexanoate;hydrochloride
SMILESCC(C)C[C@H](CN)CC(=O)OCC(=O)N1C(C)CCCC1C.Cl
InChIInChI=1S/C17H32N2O3.ClH/c1-12(2)8-15(10-18)9-17(21)22-11-16(20)19-13(3)6-5-7-14(19)4;/h12-15H,5-11,18H2,1-4H3;1H/t13?,14?,15-;/m0./s1
InChIKeyJRCCTJMZHFTGIM-PRBKGMBASA-N
MW348.92 g/mol
LogP2.75
Rot. Bonds7

About [2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] (3S)-3-(aminomethyl)-5-methylhexanoate;hydrochloride

[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] (3S)-3-(aminomethyl)-5-methylhexanoate;hydrochloride (PubChem CID 122155414) has the molecular formula C17H33ClN2O3 and a molecular weight of 348.92 g/mol. Its IUPAC name is [2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] (3S)-3-(aminomethyl)-5-methylhexanoate;hydrochloride.

Molecular Properties

Compound Name[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] (3S)-3-(aminomethyl)-5-methylhexanoate;hydrochloride
PubChem CID122155414
Molecular FormulaC17H33ClN2O3
Molecular Weight348.92 g/mol
Exact Mass348.22
IUPAC Name[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] (3S)-3-(aminomethyl)-5-methylhexanoate;hydrochloride
SMILESCC(C)C[C@H](CN)CC(=O)OCC(=O)N1C(C)CCCC1C.Cl
InChIInChI=1S/C17H32N2O3.ClH/c1-12(2)8-15(10-18)9-17(21)22-11-16(20)19-13(3)6-5-7-14(19)4;/h12-15H,5-11,18H2,1-4H3;1H/t13?,14?,15-;/m0./s1
InChIKeyJRCCTJMZHFTGIM-PRBKGMBASA-N
XLogP2.75
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.92
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-3-(aminomethyl)-N-(2,6-dimethylpiperidin-1-yl)-5-methylhexanamide
CID 83020793
(3S)-3-(aminomethyl)-N-cyclobutyl-N,5-dimethylhexanamide
CID 104873493
ethane;methyl 3-(aminomethyl)-5-methylhexanoate
CID 168947065
3-methylbutan-2-yl (3S)-3-(aminomethyl)-5-methylhexanoate;hydrochloride
CID 126809418
tert-butyl (3S)-3-(aminomethyl)-5-methylhexanoate;hydrochloride
CID 122164368
2-(oxan-2-yl)ethyl (3S)-3-(aminomethyl)-5-methylhexanoate;hydrochloride
CID 126820190
1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-4-methylpentan-1-one
CID 58689259
3-(aminomethyl)-1-cycloheptyl-5-methylhexan-1-one
CID 116577015
2-(3-amino-2-methylpropyl)sulfanyl-1-(2,6-dimethylpiperidin-1-yl)ethanone
CID 66226077
[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2-(4-chlorophenyl)acetate
CID 2356068
[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 2-(4-bromophenyl)acetate
CID 3558570
[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2-(4-chlorophenyl)acetate
CID 2356069

Frequently Asked Questions

What is the IUPAC name of [2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] (3S)-3-(aminomethyl)-5-methylhexanoate;hydrochloride?
The IUPAC name of [2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] (3S)-3-(aminomethyl)-5-methylhexanoate;hydrochloride (CID 122155414) is [2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] (3S)-3-(aminomethyl)-5-methylhexanoate;hydrochloride.
What is the SMILES notation for [2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] (3S)-3-(aminomethyl)-5-methylhexanoate;hydrochloride?
The canonical SMILES for [2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] (3S)-3-(aminomethyl)-5-methylhexanoate;hydrochloride is CC(C)C[C@H](CN)CC(=O)OCC(=O)N1C(C)CCCC1C.Cl.
What is the InChIKey of [2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] (3S)-3-(aminomethyl)-5-methylhexanoate;hydrochloride?
The InChIKey is JRCCTJMZHFTGIM-PRBKGMBASA-N. The full InChI is InChI=1S/C17H32N2O3.ClH/c1-12(2)8-15(10-18)9-17(21)22-11-16(20)19-13(3)6-5-7-14(19)4;/h12-15H,5-11,18H2,1-4H3;1H/t13?,14?,15-;/m0./s1.
What are the key properties of [2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] (3S)-3-(aminomethyl)-5-methylhexanoate;hydrochloride?
[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] (3S)-3-(aminomethyl)-5-methylhexanoate;hydrochloride has a molecular weight of 348.92 g/mol, XLogP of 2.75, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] (3S)-3-(aminomethyl)-5-methylhexanoate;hydrochloride is sourced from PubChem (CID 122155414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).