4-bromo-1-ethoxycarbonylpiperidine-4-carboxylic acid

C9H14BrNO4 — CID 25271415

IUPAC4-bromo-1-ethoxycarbonylpiperidine-4-carboxylic acid
SMILESCCOC(=O)N1CCC(Br)(C(=O)O)CC1
InChIInChI=1S/C9H14BrNO4/c1-2-15-8(14)11-5-3-9(10,4-6-11)7(12)13/h2-6H2,1H3,(H,12,13)
InChIKeyLXWSXCVSCNBXDE-UHFFFAOYSA-N
MW280.12 g/mol
LogP1.46
Rot. Bonds2

About 4-bromo-1-ethoxycarbonylpiperidine-4-carboxylic acid

4-bromo-1-ethoxycarbonylpiperidine-4-carboxylic acid (PubChem CID 25271415) has the molecular formula C9H14BrNO4 and a molecular weight of 280.12 g/mol. Its IUPAC name is 4-bromo-1-ethoxycarbonylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name4-bromo-1-ethoxycarbonylpiperidine-4-carboxylic acid
PubChem CID25271415
Molecular FormulaC9H14BrNO4
Molecular Weight280.12 g/mol
Exact Mass279.01
IUPAC Name4-bromo-1-ethoxycarbonylpiperidine-4-carboxylic acid
SMILESCCOC(=O)N1CCC(Br)(C(=O)O)CC1
InChIInChI=1S/C9H14BrNO4/c1-2-15-8(14)11-5-3-9(10,4-6-11)7(12)13/h2-6H2,1H3,(H,12,13)
InChIKeyLXWSXCVSCNBXDE-UHFFFAOYSA-N
XLogP1.46
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.12
LogP ≤ 51.46
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

1-(Methoxycarbonyl)piperidine-4-carboxylic acid
CID 1490569
4-Bromo-1-[(tert-butoxy)carbonyl]piperidine-4-carboxylic acid
CID 25271414
1-(Ethoxycarbonyl)-4-piperidinecarboxylic Acid
CID 6618886
1-[(2-Methylpropoxy)carbonyl]piperidine-4-carboxylic acid
CID 23297951
1-Tert-butyl 4-methyl 4-bromopiperidine-1,4-dicarboxylate
CID 118960487
N-Butoxycarbonyl-4-piperidinecarboxylic acid
CID 18419728
4-(4-Carboxypiperidine-1-carbonyl)oxybutyl-trimethylazanium
CID 59582328
1-Ethoxycarbonyl-4-methylpiperidine-4-carboxylic acid
CID 63124009
4-Methyl-4-carboxy-1-N-butoxy carbonyl-piperidine
CID 66661220
1-Propoxycarbonylpiperidine-4-carboxylic acid
CID 70614503
4-Bromopiperidine-1,4-dicarboxylic acid
CID 118970105
4-(2-Bromoethyl)-4-methoxycarbonylpiperidine-1-carboxylic acid
CID 135356469

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-ethoxycarbonylpiperidine-4-carboxylic acid?
The IUPAC name of 4-bromo-1-ethoxycarbonylpiperidine-4-carboxylic acid (CID 25271415) is 4-bromo-1-ethoxycarbonylpiperidine-4-carboxylic acid.
What is the SMILES notation for 4-bromo-1-ethoxycarbonylpiperidine-4-carboxylic acid?
The canonical SMILES for 4-bromo-1-ethoxycarbonylpiperidine-4-carboxylic acid is CCOC(=O)N1CCC(Br)(C(=O)O)CC1.
What is the InChIKey of 4-bromo-1-ethoxycarbonylpiperidine-4-carboxylic acid?
The InChIKey is LXWSXCVSCNBXDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14BrNO4/c1-2-15-8(14)11-5-3-9(10,4-6-11)7(12)13/h2-6H2,1H3,(H,12,13).
What are the key properties of 4-bromo-1-ethoxycarbonylpiperidine-4-carboxylic acid?
4-bromo-1-ethoxycarbonylpiperidine-4-carboxylic acid has a molecular weight of 280.12 g/mol, XLogP of 1.46, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-ethoxycarbonylpiperidine-4-carboxylic acid is sourced from PubChem (CID 25271415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).