1-benzylpiperidine-2,6-dicarboxylic acid;hydrochloride

C14H18ClNO4 — CID 67045968

IUPAC1-benzylpiperidine-2,6-dicarboxylic acid;hydrochloride
SMILESCl.O=C(O)C1CCCC(C(=O)O)N1Cc1ccccc1
InChIInChI=1S/C14H17NO4.ClH/c16-13(17)11-7-4-8-12(14(18)19)15(11)9-10-5-2-1-3-6-10;/h1-3,5-6,11-12H,4,7-9H2,(H,16,17)(H,18,19);1H
InChIKeyIARUBFSNYKECKJ-UHFFFAOYSA-N
MW299.75 g/mol
LogP2.00
Rot. Bonds4

About 1-benzylpiperidine-2,6-dicarboxylic acid;hydrochloride

1-benzylpiperidine-2,6-dicarboxylic acid;hydrochloride (PubChem CID 67045968) has the molecular formula C14H18ClNO4 and a molecular weight of 299.75 g/mol. Its IUPAC name is 1-benzylpiperidine-2,6-dicarboxylic acid;hydrochloride.

Molecular Properties

Compound Name1-benzylpiperidine-2,6-dicarboxylic acid;hydrochloride
PubChem CID67045968
Molecular FormulaC14H18ClNO4
Molecular Weight299.75 g/mol
Exact Mass299.09
IUPAC Name1-benzylpiperidine-2,6-dicarboxylic acid;hydrochloride
SMILESCl.O=C(O)C1CCCC(C(=O)O)N1Cc1ccccc1
InChIInChI=1S/C14H17NO4.ClH/c16-13(17)11-7-4-8-12(14(18)19)15(11)9-10-5-2-1-3-6-10;/h1-3,5-6,11-12H,4,7-9H2,(H,16,17)(H,18,19);1H
InChIKeyIARUBFSNYKECKJ-UHFFFAOYSA-N
XLogP2.00
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.75
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-1-benzylpyrrolidine-2,5-dicarboxylic acid
CID 175511692
(2R,6S)-1-(2-phenylethyl)piperidine-2,6-dicarboxylic acid
CID 174568694
(1S,5R)-9-benzyl-9-azabicyclo[3.3.1]nonane-3-carboxylic acid
CID 51893267
(2R,4S)-1-benzyl-4-methoxycarbonylazetidine-2-carboxylic acid
CID 69447000
(2R)-1-benzylpyrrolidine-2-carboxamide;hydrochloride
CID 141477985
(1R,5S)-8-benzyl-8-azabicyclo[3.2.1]octane
CID 67134573
[(2R,6S)-1-benzyl-6-(hydroxymethyl)piperidin-2-yl](113C)methanol
CID 59404485
dimethyl (2S,4R)-1-benzylazetidine-2,4-dicarboxylate
CID 14654381
1-(1-benzylpyrrolidin-2-yl)-2,2-dimethylpropan-1-one
CID 70799307
methyl 1-benzylpyrrolidine-2-carboxylate
CID 562947
(1-benzylpyrrolidin-2-yl)-pyrrolidin-1-ylmethanone
CID 23282646
1-[(3-chlorophenyl)methyl]azocane-2-carboxylic acid
CID 114239898

Frequently Asked Questions

What is the IUPAC name of 1-benzylpiperidine-2,6-dicarboxylic acid;hydrochloride?
The IUPAC name of 1-benzylpiperidine-2,6-dicarboxylic acid;hydrochloride (CID 67045968) is 1-benzylpiperidine-2,6-dicarboxylic acid;hydrochloride.
What is the SMILES notation for 1-benzylpiperidine-2,6-dicarboxylic acid;hydrochloride?
The canonical SMILES for 1-benzylpiperidine-2,6-dicarboxylic acid;hydrochloride is Cl.O=C(O)C1CCCC(C(=O)O)N1Cc1ccccc1.
What is the InChIKey of 1-benzylpiperidine-2,6-dicarboxylic acid;hydrochloride?
The InChIKey is IARUBFSNYKECKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO4.ClH/c16-13(17)11-7-4-8-12(14(18)19)15(11)9-10-5-2-1-3-6-10;/h1-3,5-6,11-12H,4,7-9H2,(H,16,17)(H,18,19);1H.
What are the key properties of 1-benzylpiperidine-2,6-dicarboxylic acid;hydrochloride?
1-benzylpiperidine-2,6-dicarboxylic acid;hydrochloride has a molecular weight of 299.75 g/mol, XLogP of 2.00, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzylpiperidine-2,6-dicarboxylic acid;hydrochloride is sourced from PubChem (CID 67045968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).