4-(chloromethyl)piperidine-1,4-dicarboxylic acid

C8H12ClNO4 — CID 123497269

IUPAC4-(chloromethyl)piperidine-1,4-dicarboxylic acid
SMILESO=C(O)N1CCC(CCl)(C(=O)O)CC1
InChIInChI=1S/C8H12ClNO4/c9-5-8(6(11)12)1-3-10(4-2-8)7(13)14/h1-5H2,(H,11,12)(H,13,14)
InChIKeyBXATXEOIPRSWCR-UHFFFAOYSA-N
MW221.64 g/mol
LogP1.07
Rot. Bonds2

About 4-(chloromethyl)piperidine-1,4-dicarboxylic acid

4-(chloromethyl)piperidine-1,4-dicarboxylic acid (PubChem CID 123497269) has the molecular formula C8H12ClNO4 and a molecular weight of 221.64 g/mol. Its IUPAC name is 4-(chloromethyl)piperidine-1,4-dicarboxylic acid.

Molecular Properties

Compound Name4-(chloromethyl)piperidine-1,4-dicarboxylic acid
PubChem CID123497269
Molecular FormulaC8H12ClNO4
Molecular Weight221.64 g/mol
Exact Mass221.05
IUPAC Name4-(chloromethyl)piperidine-1,4-dicarboxylic acid
SMILESO=C(O)N1CCC(CCl)(C(=O)O)CC1
InChIInChI=1S/C8H12ClNO4/c9-5-8(6(11)12)1-3-10(4-2-8)7(13)14/h1-5H2,(H,11,12)(H,13,14)
InChIKeyBXATXEOIPRSWCR-UHFFFAOYSA-N
XLogP1.07
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.64
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-propylpiperidine-1,4-dicarboxylic acid
CID 91190681
4-ethylazepane-1,4-dicarboxylic acid
CID 123426716
4-(chloromethyl)-4-formylpiperidine-1-carboxylic acid
CID 87387809
4-(2-chloroethyl)-4-methoxycarbonylpiperidine-1-carboxylic acid
CID 69179288
4-(hydroxymethyl)-4-(methylcarbamoyl)piperidine-1-carboxylic acid
CID 71118297
4-[(4-carbamoylphenyl)methyl]piperidine-1,4-dicarboxylic acid
CID 67419609
1-acetyl-4-propylpiperidine-4-carboxylic acid
CID 63125183
4-hydroxy-4-methylpiperidine-1-carboxylic acid
CID 22507740
4-(bromomethyl)-4-fluoropiperidine-1-carboxylic acid
CID 161175898
4-(2-chloroethoxymethyl)-4-(N'-hydroxycarbamimidoyl)piperidine-1-carboxylic acid
CID 91032989
4-methyl-4-sulfanylpiperidine-1-carboxylic acid
CID 134329001
4-propyl-1-(pyrrolidine-1-carbonyl)piperidine-4-carboxylic acid
CID 63126397

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)piperidine-1,4-dicarboxylic acid?
The IUPAC name of 4-(chloromethyl)piperidine-1,4-dicarboxylic acid (CID 123497269) is 4-(chloromethyl)piperidine-1,4-dicarboxylic acid.
What is the SMILES notation for 4-(chloromethyl)piperidine-1,4-dicarboxylic acid?
The canonical SMILES for 4-(chloromethyl)piperidine-1,4-dicarboxylic acid is O=C(O)N1CCC(CCl)(C(=O)O)CC1.
What is the InChIKey of 4-(chloromethyl)piperidine-1,4-dicarboxylic acid?
The InChIKey is BXATXEOIPRSWCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12ClNO4/c9-5-8(6(11)12)1-3-10(4-2-8)7(13)14/h1-5H2,(H,11,12)(H,13,14).
What are the key properties of 4-(chloromethyl)piperidine-1,4-dicarboxylic acid?
4-(chloromethyl)piperidine-1,4-dicarboxylic acid has a molecular weight of 221.64 g/mol, XLogP of 1.07, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)piperidine-1,4-dicarboxylic acid is sourced from PubChem (CID 123497269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).