ethyl 1-[2-(bromomethyl)-3-methylbutyl]piperidine-4-carboxylate

C14H26BrNO2 — CID 65011840

IUPACethyl 1-[2-(bromomethyl)-3-methylbutyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(CC(CBr)C(C)C)CC1
InChIInChI=1S/C14H26BrNO2/c1-4-18-14(17)12-5-7-16(8-6-12)10-13(9-15)11(2)3/h11-13H,4-10H2,1-3H3
InChIKeyLRACWCIJRGCDRO-UHFFFAOYSA-N
MW320.27 g/mol
LogP2.93
Rot. Bonds6

About ethyl 1-[2-(bromomethyl)-3-methylbutyl]piperidine-4-carboxylate

ethyl 1-[2-(bromomethyl)-3-methylbutyl]piperidine-4-carboxylate (PubChem CID 65011840) has the molecular formula C14H26BrNO2 and a molecular weight of 320.27 g/mol. Its IUPAC name is ethyl 1-[2-(bromomethyl)-3-methylbutyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-(bromomethyl)-3-methylbutyl]piperidine-4-carboxylate
PubChem CID65011840
Molecular FormulaC14H26BrNO2
Molecular Weight320.27 g/mol
Exact Mass319.11
IUPAC Nameethyl 1-[2-(bromomethyl)-3-methylbutyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(CC(CBr)C(C)C)CC1
InChIInChI=1S/C14H26BrNO2/c1-4-18-14(17)12-5-7-16(8-6-12)10-13(9-15)11(2)3/h11-13H,4-10H2,1-3H3
InChIKeyLRACWCIJRGCDRO-UHFFFAOYSA-N
XLogP2.93
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.27
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 1-ethylpiperidine-4-carboxylate
CID 11106043
ethyl 1-(1-aminoethyl)piperidine-4-carboxylate
CID 142132349
benzene;ethyl 1-ethylpiperidine-4-carboxylate
CID 90944118
ethyl 1-(2-bromopropanoyl)piperidine-4-carboxylate
CID 103693267
ethyl 1-[2-(4-iodopiperazin-1-yl)ethyl]piperidine-4-carboxylate
CID 144962699
ethyl 1-(2-aminoethyl)piperidine-4-carboxylate;dihydrochloride
CID 46172885
ethyl 1-butan-2-ylpiperidine-4-carboxylate
CID 62027270
1-[2-(4-ethoxycarbonylpiperidin-1-yl)ethyl]piperidine-4-carboxylic acid
CID 172515768
ethyl 1-(2-amino-3-methylbutanoyl)piperidine-4-carboxylate
CID 43119956
azane;ethyl cyclopropanecarboxylate;hydrochloride
CID 174491802
ethyl 1-(2-hydroxy-2-methylpropyl)piperidine-4-carboxylate
CID 60886735
ethyl 1-(cyanomethyl)piperidine-4-carboxylate
CID 20754608

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-(bromomethyl)-3-methylbutyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[2-(bromomethyl)-3-methylbutyl]piperidine-4-carboxylate (CID 65011840) is ethyl 1-[2-(bromomethyl)-3-methylbutyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-(bromomethyl)-3-methylbutyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[2-(bromomethyl)-3-methylbutyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(CC(CBr)C(C)C)CC1.
What is the InChIKey of ethyl 1-[2-(bromomethyl)-3-methylbutyl]piperidine-4-carboxylate?
The InChIKey is LRACWCIJRGCDRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26BrNO2/c1-4-18-14(17)12-5-7-16(8-6-12)10-13(9-15)11(2)3/h11-13H,4-10H2,1-3H3.
What are the key properties of ethyl 1-[2-(bromomethyl)-3-methylbutyl]piperidine-4-carboxylate?
ethyl 1-[2-(bromomethyl)-3-methylbutyl]piperidine-4-carboxylate has a molecular weight of 320.27 g/mol, XLogP of 2.93, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-(bromomethyl)-3-methylbutyl]piperidine-4-carboxylate is sourced from PubChem (CID 65011840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).