ethyl 1-[[1-(bromomethyl)cyclobutyl]methyl]piperidine-4-carboxylate

C14H24BrNO2 — CID 65009031

IUPACethyl 1-[[1-(bromomethyl)cyclobutyl]methyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(CC2(CBr)CCC2)CC1
InChIInChI=1S/C14H24BrNO2/c1-2-18-13(17)12-4-8-16(9-5-12)11-14(10-15)6-3-7-14/h12H,2-11H2,1H3
InChIKeyKIBVNLGGOZEVCE-UHFFFAOYSA-N
MW318.26 g/mol
LogP2.83
Rot. Bonds5

About ethyl 1-[[1-(bromomethyl)cyclobutyl]methyl]piperidine-4-carboxylate

ethyl 1-[[1-(bromomethyl)cyclobutyl]methyl]piperidine-4-carboxylate (PubChem CID 65009031) has the molecular formula C14H24BrNO2 and a molecular weight of 318.26 g/mol. Its IUPAC name is ethyl 1-[[1-(bromomethyl)cyclobutyl]methyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[[1-(bromomethyl)cyclobutyl]methyl]piperidine-4-carboxylate
PubChem CID65009031
Molecular FormulaC14H24BrNO2
Molecular Weight318.26 g/mol
Exact Mass317.10
IUPAC Nameethyl 1-[[1-(bromomethyl)cyclobutyl]methyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(CC2(CBr)CCC2)CC1
InChIInChI=1S/C14H24BrNO2/c1-2-18-13(17)12-4-8-16(9-5-12)11-14(10-15)6-3-7-14/h12H,2-11H2,1H3
InChIKeyKIBVNLGGOZEVCE-UHFFFAOYSA-N
XLogP2.83
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.26
LogP ≤ 52.83
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

methyl 1-[[4-(bromomethyl)oxan-4-yl]methyl]piperidine-4-carboxylate
CID 65004644
ethyl 1-ethylpiperidine-4-carboxylate
CID 11106043
ethyl 1-[[(2S)-2-methyloxiran-2-yl]methyl]piperidine-4-carboxylate
CID 86604813
benzene;ethyl 1-ethylpiperidine-4-carboxylate
CID 90944118
ethyl 4-hydroxy-4-(1,4-thiazepan-4-ylmethyl)cyclohexane-1-carboxylate
CID 106498524
ethyl 1-(2-aminoethyl)piperidine-4-carboxylate;dihydrochloride
CID 46172885
1-[2-(4-ethoxycarbonylpiperidin-1-yl)ethyl]piperidine-4-carboxylic acid
CID 172515768
ethyl 1-[2-(ethylamino)ethyl]piperidine-4-carboxylate
CID 61386620
ethyl 1-[2-(bromomethyl)-3-methylbutyl]piperidine-4-carboxylate
CID 65011840
ethyl 4-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]cyclohexane-1-carboxylate
CID 106498365
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-[[1-(bromomethyl)cyclobutyl]methyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[[1-(bromomethyl)cyclobutyl]methyl]piperidine-4-carboxylate (CID 65009031) is ethyl 1-[[1-(bromomethyl)cyclobutyl]methyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[[1-(bromomethyl)cyclobutyl]methyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[[1-(bromomethyl)cyclobutyl]methyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(CC2(CBr)CCC2)CC1.
What is the InChIKey of ethyl 1-[[1-(bromomethyl)cyclobutyl]methyl]piperidine-4-carboxylate?
The InChIKey is KIBVNLGGOZEVCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24BrNO2/c1-2-18-13(17)12-4-8-16(9-5-12)11-14(10-15)6-3-7-14/h12H,2-11H2,1H3.
What are the key properties of ethyl 1-[[1-(bromomethyl)cyclobutyl]methyl]piperidine-4-carboxylate?
ethyl 1-[[1-(bromomethyl)cyclobutyl]methyl]piperidine-4-carboxylate has a molecular weight of 318.26 g/mol, XLogP of 2.83, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[[1-(bromomethyl)cyclobutyl]methyl]piperidine-4-carboxylate is sourced from PubChem (CID 65009031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).