4-methylidenepiperidine-2,6-dicarboxylic acid;hydrochloride

C8H12ClNO4 — CID 67906856

IUPAC4-methylidenepiperidine-2,6-dicarboxylic acid;hydrochloride
SMILESC=C1CC(C(=O)O)NC(C(=O)O)C1.Cl
InChIInChI=1S/C8H11NO4.ClH/c1-4-2-5(7(10)11)9-6(3-4)8(12)13;/h5-6,9H,1-3H2,(H,10,11)(H,12,13);1H
InChIKeyPJAYRYSHYYDHDQ-UHFFFAOYSA-N
MW221.64 g/mol
LogP0.25
Rot. Bonds2

About 4-methylidenepiperidine-2,6-dicarboxylic acid;hydrochloride

4-methylidenepiperidine-2,6-dicarboxylic acid;hydrochloride (PubChem CID 67906856) has the molecular formula C8H12ClNO4 and a molecular weight of 221.64 g/mol. Its IUPAC name is 4-methylidenepiperidine-2,6-dicarboxylic acid;hydrochloride.

Molecular Properties

Compound Name4-methylidenepiperidine-2,6-dicarboxylic acid;hydrochloride
PubChem CID67906856
Molecular FormulaC8H12ClNO4
Molecular Weight221.64 g/mol
Exact Mass221.05
IUPAC Name4-methylidenepiperidine-2,6-dicarboxylic acid;hydrochloride
SMILESC=C1CC(C(=O)O)NC(C(=O)O)C1.Cl
InChIInChI=1S/C8H11NO4.ClH/c1-4-2-5(7(10)11)9-6(3-4)8(12)13;/h5-6,9H,1-3H2,(H,10,11)(H,12,13);1H
InChIKeyPJAYRYSHYYDHDQ-UHFFFAOYSA-N
XLogP0.25
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.64
LogP ≤ 50.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Aldosine
CID 57357510
5-Methylidenepiperidine-2-carboxylic acid
CID 91220064
(+) 2-Difluoromethyl-4-methylene-2,6-piperidine-dicarboxylic acid
CID 15713260
6-(Difluoromethoxycarbonyl)-4-methylidenepiperidine-2-carboxylic acid
CID 21690900
(2S)-4-methylidenepiperidine-2-carboxylic acid;2,2,2-trifluoroacetic acid
CID 69558180
(2S)-3-methylidenepiperidine-2-carboxylic acid;2,2,2-trifluoroacetic acid
CID 69849332
1-Hydroxyoct-7-enoylglycine
CID 131802917
(2R,3S)-3-prop-1-en-2-ylpiperidine-2-carboxylic acid
CID 14334519
Diethyl 4-methylene-2,6-piperidine dicarboxylate
CID 15713248
(2R,6R)-4-methylidenepiperidine-2,6-dicarboxylic acid
CID 15713251
4-Propyl-1,2,3,6-tetrahydropyridine-2-carboxylic acid
CID 18446365
4-Methylidenepiperidine-2,6-dicarboxylic acid
CID 19881331

Frequently Asked Questions

What is the IUPAC name of 4-methylidenepiperidine-2,6-dicarboxylic acid;hydrochloride?
The IUPAC name of 4-methylidenepiperidine-2,6-dicarboxylic acid;hydrochloride (CID 67906856) is 4-methylidenepiperidine-2,6-dicarboxylic acid;hydrochloride.
What is the SMILES notation for 4-methylidenepiperidine-2,6-dicarboxylic acid;hydrochloride?
The canonical SMILES for 4-methylidenepiperidine-2,6-dicarboxylic acid;hydrochloride is C=C1CC(C(=O)O)NC(C(=O)O)C1.Cl.
What is the InChIKey of 4-methylidenepiperidine-2,6-dicarboxylic acid;hydrochloride?
The InChIKey is PJAYRYSHYYDHDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO4.ClH/c1-4-2-5(7(10)11)9-6(3-4)8(12)13;/h5-6,9H,1-3H2,(H,10,11)(H,12,13);1H.
What are the key properties of 4-methylidenepiperidine-2,6-dicarboxylic acid;hydrochloride?
4-methylidenepiperidine-2,6-dicarboxylic acid;hydrochloride has a molecular weight of 221.64 g/mol, XLogP of 0.25, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylidenepiperidine-2,6-dicarboxylic acid;hydrochloride is sourced from PubChem (CID 67906856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).