1-methylpiperidine-4-carbonyl chloride;1-methylpiperidine-4-carboxylic acid;dihydrochloride

C14H27Cl3N2O3 — CID 159086943

IUPAC1-methylpiperidine-4-carbonyl chloride;1-methylpiperidine-4-carboxylic acid;dihydrochloride
SMILESCN1CCC(C(=O)Cl)CC1.CN1CCC(C(=O)O)CC1.Cl.Cl
InChIInChI=1S/C7H12ClNO.C7H13NO2.2ClH/c1-9-4-2-6(3-5-9)7(8)10;1-8-4-2-6(3-5-8)7(9)10;;/h6H,2-5H2,1H3;6H,2-5H2,1H3,(H,9,10);2*1H
InChIKeyKBOAZNWHRLBCKO-UHFFFAOYSA-N
MW377.74 g/mol
LogP2.35
Rot. Bonds2

About 1-methylpiperidine-4-carbonyl chloride;1-methylpiperidine-4-carboxylic acid;dihydrochloride

1-methylpiperidine-4-carbonyl chloride;1-methylpiperidine-4-carboxylic acid;dihydrochloride (PubChem CID 159086943) has the molecular formula C14H27Cl3N2O3 and a molecular weight of 377.74 g/mol. Its IUPAC name is 1-methylpiperidine-4-carbonyl chloride;1-methylpiperidine-4-carboxylic acid;dihydrochloride.

Molecular Properties

Compound Name1-methylpiperidine-4-carbonyl chloride;1-methylpiperidine-4-carboxylic acid;dihydrochloride
PubChem CID159086943
Molecular FormulaC14H27Cl3N2O3
Molecular Weight377.74 g/mol
Exact Mass376.11
IUPAC Name1-methylpiperidine-4-carbonyl chloride;1-methylpiperidine-4-carboxylic acid;dihydrochloride
SMILESCN1CCC(C(=O)Cl)CC1.CN1CCC(C(=O)O)CC1.Cl.Cl
InChIInChI=1S/C7H12ClNO.C7H13NO2.2ClH/c1-9-4-2-6(3-5-9)7(8)10;1-8-4-2-6(3-5-8)7(9)10;;/h6H,2-5H2,1H3;6H,2-5H2,1H3,(H,9,10);2*1H
InChIKeyKBOAZNWHRLBCKO-UHFFFAOYSA-N
XLogP2.35
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.74
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-methylpiperidine-4-carboxylic acid;hydrate
CID 69434793
iodomethane;methane;1-methylpiperidine-4-carbonyl chloride;1-methylpiperidine-4-carboxylic acid;(1-methylpiperidin-4-yl)-pyrrolidin-1-ylmethanone;pyrrolidine;triiodovanadium
CID 167711779
1-(1-methylpiperidin-4-yl)ethanone;hydrochloride
CID 86346241
hexanoic acid;1-methylpiperidine-4-carboxylic acid
CID 159741110
1-(methylamino)piperidine-4-carboxylic acid;hydrochloride
CID 141414728
benzaldehyde;1,3-dimethylcyclopentane;1-methylpiperidine-4-carboxylic acid
CID 143807784
1-[(3R,4R)-1,3-dimethylpiperidin-4-yl]piperidine-4-carboxylic acid
CID 124525677
1-acetylpiperidine-4-carboxylic acid;ethane
CID 144882491
ethane;1-methylpiperidine-4-carbothioic S-acid
CID 142071667
(3S)-1-methylpiperidine-3-carboxylic acid;hydrochloride
CID 67923100
1-(trideuteriomethyl)pyrrolidine-3-carboxylic acid
CID 163343007
2-chloro-1-(1-methylpiperidin-4-yl)propan-1-one
CID 116863811

Frequently Asked Questions

What is the IUPAC name of 1-methylpiperidine-4-carbonyl chloride;1-methylpiperidine-4-carboxylic acid;dihydrochloride?
The IUPAC name of 1-methylpiperidine-4-carbonyl chloride;1-methylpiperidine-4-carboxylic acid;dihydrochloride (CID 159086943) is 1-methylpiperidine-4-carbonyl chloride;1-methylpiperidine-4-carboxylic acid;dihydrochloride.
What is the SMILES notation for 1-methylpiperidine-4-carbonyl chloride;1-methylpiperidine-4-carboxylic acid;dihydrochloride?
The canonical SMILES for 1-methylpiperidine-4-carbonyl chloride;1-methylpiperidine-4-carboxylic acid;dihydrochloride is CN1CCC(C(=O)Cl)CC1.CN1CCC(C(=O)O)CC1.Cl.Cl.
What is the InChIKey of 1-methylpiperidine-4-carbonyl chloride;1-methylpiperidine-4-carboxylic acid;dihydrochloride?
The InChIKey is KBOAZNWHRLBCKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12ClNO.C7H13NO2.2ClH/c1-9-4-2-6(3-5-9)7(8)10;1-8-4-2-6(3-5-8)7(9)10;;/h6H,2-5H2,1H3;6H,2-5H2,1H3,(H,9,10);2*1H.
What are the key properties of 1-methylpiperidine-4-carbonyl chloride;1-methylpiperidine-4-carboxylic acid;dihydrochloride?
1-methylpiperidine-4-carbonyl chloride;1-methylpiperidine-4-carboxylic acid;dihydrochloride has a molecular weight of 377.74 g/mol, XLogP of 2.35, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylpiperidine-4-carbonyl chloride;1-methylpiperidine-4-carboxylic acid;dihydrochloride is sourced from PubChem (CID 159086943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).