4-(2-chloroethyl)-4-methoxycarbonylpiperidine-1-carboxylic acid

C10H16ClNO4 — CID 69179288

IUPAC4-(2-chloroethyl)-4-methoxycarbonylpiperidine-1-carboxylic acid
SMILESCOC(=O)C1(CCCl)CCN(C(=O)O)CC1
InChIInChI=1S/C10H16ClNO4/c1-16-8(13)10(2-5-11)3-6-12(7-4-10)9(14)15/h2-7H2,1H3,(H,14,15)
InChIKeyOZCUDUAOQTWUBD-UHFFFAOYSA-N
MW249.69 g/mol
LogP1.55
Rot. Bonds3

About 4-(2-chloroethyl)-4-methoxycarbonylpiperidine-1-carboxylic acid

4-(2-chloroethyl)-4-methoxycarbonylpiperidine-1-carboxylic acid (PubChem CID 69179288) has the molecular formula C10H16ClNO4 and a molecular weight of 249.69 g/mol. Its IUPAC name is 4-(2-chloroethyl)-4-methoxycarbonylpiperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-(2-chloroethyl)-4-methoxycarbonylpiperidine-1-carboxylic acid
PubChem CID69179288
Molecular FormulaC10H16ClNO4
Molecular Weight249.69 g/mol
Exact Mass249.08
IUPAC Name4-(2-chloroethyl)-4-methoxycarbonylpiperidine-1-carboxylic acid
SMILESCOC(=O)C1(CCCl)CCN(C(=O)O)CC1
InChIInChI=1S/C10H16ClNO4/c1-16-8(13)10(2-5-11)3-6-12(7-4-10)9(14)15/h2-7H2,1H3,(H,14,15)
InChIKeyOZCUDUAOQTWUBD-UHFFFAOYSA-N
XLogP1.55
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.69
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(chloromethyl)piperidine-1,4-dicarboxylic acid
CID 123497269
4-ethoxycarbonyl-4-(2-iodoethyl)piperidine-1-carboxylic acid
CID 18536484
4-propylpiperidine-1,4-dicarboxylic acid
CID 91190681
4-(hydroxymethyl)-4-(methylcarbamoyl)piperidine-1-carboxylic acid
CID 71118297
methyl 4-(hydroxymethyl)-1-methoxypiperidine-4-carboxylate
CID 58427978
1-O-tert-butyl 4-O-methyl 4-(methoxymethyl)piperidine-1,4-dicarboxylate
CID 118290173
methyl 1-propylcyclobutane-1-carboxylate
CID 69380883
4-(2-chloroethoxymethyl)-4-(N'-hydroxycarbamimidoyl)piperidine-1-carboxylic acid
CID 91032989
1-(4-chlorobutyl)cyclopentane-1-carboxylic acid;1-(4-methoxybutyl)cyclopentane-1-carboxylic acid;methyl 1-(4-chlorobutyl)cyclopentane-1-carboxylate
CID 162075070
4-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2-methylpropyl)piperidine-1-carboxylic acid
CID 70873051
4-(1-methoxycarbonylcyclopentyl)butanoic acid
CID 139435160
4-ethylazepane-1,4-dicarboxylic acid
CID 123426716

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloroethyl)-4-methoxycarbonylpiperidine-1-carboxylic acid?
The IUPAC name of 4-(2-chloroethyl)-4-methoxycarbonylpiperidine-1-carboxylic acid (CID 69179288) is 4-(2-chloroethyl)-4-methoxycarbonylpiperidine-1-carboxylic acid.
What is the SMILES notation for 4-(2-chloroethyl)-4-methoxycarbonylpiperidine-1-carboxylic acid?
The canonical SMILES for 4-(2-chloroethyl)-4-methoxycarbonylpiperidine-1-carboxylic acid is COC(=O)C1(CCCl)CCN(C(=O)O)CC1.
What is the InChIKey of 4-(2-chloroethyl)-4-methoxycarbonylpiperidine-1-carboxylic acid?
The InChIKey is OZCUDUAOQTWUBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16ClNO4/c1-16-8(13)10(2-5-11)3-6-12(7-4-10)9(14)15/h2-7H2,1H3,(H,14,15).
What are the key properties of 4-(2-chloroethyl)-4-methoxycarbonylpiperidine-1-carboxylic acid?
4-(2-chloroethyl)-4-methoxycarbonylpiperidine-1-carboxylic acid has a molecular weight of 249.69 g/mol, XLogP of 1.55, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloroethyl)-4-methoxycarbonylpiperidine-1-carboxylic acid is sourced from PubChem (CID 69179288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).