3-amino-5-(2-boronoethyl)-1-methylpiperidine-3-carboxylic acid;dihydrochloride

C9H21BCl2N2O4 — CID 162327453

IUPAC3-amino-5-(2-boronoethyl)-1-methylpiperidine-3-carboxylic acid;dihydrochloride
SMILESCN1CC(CCB(O)O)CC(N)(C(=O)O)C1.Cl.Cl
InChIInChI=1S/C9H19BN2O4.2ClH/c1-12-5-7(2-3-10(15)16)4-9(11,6-12)8(13)14;;/h7,15-16H,2-6,11H2,1H3,(H,13,14);2*1H
InChIKeyFFLUQOYUARFXDO-UHFFFAOYSA-N
MW303.00 g/mol
LogP-0.57
Rot. Bonds4

About 3-amino-5-(2-boronoethyl)-1-methylpiperidine-3-carboxylic acid;dihydrochloride

3-amino-5-(2-boronoethyl)-1-methylpiperidine-3-carboxylic acid;dihydrochloride (PubChem CID 162327453) has the molecular formula C9H21BCl2N2O4 and a molecular weight of 303.00 g/mol. Its IUPAC name is 3-amino-5-(2-boronoethyl)-1-methylpiperidine-3-carboxylic acid;dihydrochloride.

Molecular Properties

Compound Name3-amino-5-(2-boronoethyl)-1-methylpiperidine-3-carboxylic acid;dihydrochloride
PubChem CID162327453
Molecular FormulaC9H21BCl2N2O4
Molecular Weight303.00 g/mol
Exact Mass302.10
IUPAC Name3-amino-5-(2-boronoethyl)-1-methylpiperidine-3-carboxylic acid;dihydrochloride
SMILESCN1CC(CCB(O)O)CC(N)(C(=O)O)C1.Cl.Cl
InChIInChI=1S/C9H19BN2O4.2ClH/c1-12-5-7(2-3-10(15)16)4-9(11,6-12)8(13)14;;/h7,15-16H,2-6,11H2,1H3,(H,13,14);2*1H
InChIKeyFFLUQOYUARFXDO-UHFFFAOYSA-N
XLogP-0.57
TPSA107.02 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.00
LogP ≤ 5-0.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3R,5S)-3-amino-1-[(2R)-2-amino-3-sulfanylpropanoyl]-5-(2-boronoethyl)piperidine-3-carboxylic acid;dihydrochloride
CID 153436763
(3R,5S)-3-amino-1-[(2S)-2-amino-3-hydroxypropanoyl]-5-(2-boronoethyl)piperidine-3-carboxylic acid
CID 148568500
(3R,5S)-3-amino-5-(2-boronoethyl)-1-[(2S)-2,4-diamino-4-oxobutanoyl]piperidine-3-carboxylic acid;dihydrochloride
CID 153436736
(5R)-1-amino-3-(aminomethyl)-5-(2-boronoethyl)cyclohexane-1-carboxylic acid
CID 145395412
(3R,5S)-3-amino-1-[(2S)-2-amino-4-carboxybutanoyl]-5-(2-boronoethyl)piperidine-3-carboxylic acid;(3R,5S)-3-amino-1-[(2S)-2-amino-3-carboxypropanoyl]-5-(2-boronoethyl)piperidine-3-carboxylic acid
CID 161098779
1-amino-3-(hydroxymethyl)cyclobutane-1-carboxylic acid;hydrochloride
CID 105439814
1,2-diamino-5-(2-boronoethyl)cyclohexane-1-carboxylic acid;ethane
CID 145395382
(1R,2S,5R)-1-amino-5-(2-boronoethyl)-2-ethylcyclohexane-1-carboxylic acid
CID 165036434
[(3S)-3-amino-1-[(3S)-3-amino-2-oxobutyl]-5-(2-boronoethyl)piperidin-3-yl]sulfanylformic acid
CID 174008999
1-amino-4-(4-boronobutyl)cyclohexane-1-carboxylic acid
CID 102476217
1-amino-5-(2-boronoethyl)-2-(pyrrolidin-1-ylmethyl)cyclohexane-1-carboxylic acid;dihydrochloride
CID 172768234
(1R,2S,5R)-1-amino-5-(2-boronoethyl)-2-(cyclopentylmethyl)cyclohexane-1-carboxylic acid
CID 153290455

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-(2-boronoethyl)-1-methylpiperidine-3-carboxylic acid;dihydrochloride?
The IUPAC name of 3-amino-5-(2-boronoethyl)-1-methylpiperidine-3-carboxylic acid;dihydrochloride (CID 162327453) is 3-amino-5-(2-boronoethyl)-1-methylpiperidine-3-carboxylic acid;dihydrochloride.
What is the SMILES notation for 3-amino-5-(2-boronoethyl)-1-methylpiperidine-3-carboxylic acid;dihydrochloride?
The canonical SMILES for 3-amino-5-(2-boronoethyl)-1-methylpiperidine-3-carboxylic acid;dihydrochloride is CN1CC(CCB(O)O)CC(N)(C(=O)O)C1.Cl.Cl.
What is the InChIKey of 3-amino-5-(2-boronoethyl)-1-methylpiperidine-3-carboxylic acid;dihydrochloride?
The InChIKey is FFLUQOYUARFXDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19BN2O4.2ClH/c1-12-5-7(2-3-10(15)16)4-9(11,6-12)8(13)14;;/h7,15-16H,2-6,11H2,1H3,(H,13,14);2*1H.
What are the key properties of 3-amino-5-(2-boronoethyl)-1-methylpiperidine-3-carboxylic acid;dihydrochloride?
3-amino-5-(2-boronoethyl)-1-methylpiperidine-3-carboxylic acid;dihydrochloride has a molecular weight of 303.00 g/mol, XLogP of -0.57, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-(2-boronoethyl)-1-methylpiperidine-3-carboxylic acid;dihydrochloride is sourced from PubChem (CID 162327453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).