4-(2-chloroethyl)piperidine-1,4-dicarboxylic acid

C9H14ClNO4 — CID 91416235

IUPAC4-(2-chloroethyl)piperidine-1,4-dicarboxylic acid
SMILESO=C(O)N1CCC(CCCl)(C(=O)O)CC1
InChIInChI=1S/C9H14ClNO4/c10-4-1-9(7(12)13)2-5-11(6-3-9)8(14)15/h1-6H2,(H,12,13)(H,14,15)
InChIKeyYTEBVHMDANRYAX-UHFFFAOYSA-N
MW235.67 g/mol
LogP1.46
Rot. Bonds3

About 4-(2-chloroethyl)piperidine-1,4-dicarboxylic acid

4-(2-chloroethyl)piperidine-1,4-dicarboxylic acid (PubChem CID 91416235) has the molecular formula C9H14ClNO4 and a molecular weight of 235.67 g/mol. Its IUPAC name is 4-(2-chloroethyl)piperidine-1,4-dicarboxylic acid.

Molecular Properties

Compound Name4-(2-chloroethyl)piperidine-1,4-dicarboxylic acid
PubChem CID91416235
Molecular FormulaC9H14ClNO4
Molecular Weight235.67 g/mol
Exact Mass235.06
IUPAC Name4-(2-chloroethyl)piperidine-1,4-dicarboxylic acid
SMILESO=C(O)N1CCC(CCCl)(C(=O)O)CC1
InChIInChI=1S/C9H14ClNO4/c10-4-1-9(7(12)13)2-5-11(6-3-9)8(14)15/h1-6H2,(H,12,13)(H,14,15)
InChIKeyYTEBVHMDANRYAX-UHFFFAOYSA-N
XLogP1.46
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.67
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-chloroethyl)piperidine-1,4-dicarboxylic acid?
The IUPAC name of 4-(2-chloroethyl)piperidine-1,4-dicarboxylic acid (CID 91416235) is 4-(2-chloroethyl)piperidine-1,4-dicarboxylic acid.
What is the SMILES notation for 4-(2-chloroethyl)piperidine-1,4-dicarboxylic acid?
The canonical SMILES for 4-(2-chloroethyl)piperidine-1,4-dicarboxylic acid is O=C(O)N1CCC(CCCl)(C(=O)O)CC1.
What is the InChIKey of 4-(2-chloroethyl)piperidine-1,4-dicarboxylic acid?
The InChIKey is YTEBVHMDANRYAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14ClNO4/c10-4-1-9(7(12)13)2-5-11(6-3-9)8(14)15/h1-6H2,(H,12,13)(H,14,15).
What are the key properties of 4-(2-chloroethyl)piperidine-1,4-dicarboxylic acid?
4-(2-chloroethyl)piperidine-1,4-dicarboxylic acid has a molecular weight of 235.67 g/mol, XLogP of 1.46, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloroethyl)piperidine-1,4-dicarboxylic acid is sourced from PubChem (CID 91416235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).