ethyl 1-(5-bromopentanoyl)piperidine-4-carboxylate

C13H22BrNO3 — CID 114014584

IUPACethyl 1-(5-bromopentanoyl)piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)CCCCBr)CC1
InChIInChI=1S/C13H22BrNO3/c1-2-18-13(17)11-6-9-15(10-7-11)12(16)5-3-4-8-14/h11H,2-10H2,1H3
InChIKeyFGXIGOVFVYDXSK-UHFFFAOYSA-N
MW320.23 g/mol
LogP2.35
Rot. Bonds6

About ethyl 1-(5-bromopentanoyl)piperidine-4-carboxylate

ethyl 1-(5-bromopentanoyl)piperidine-4-carboxylate (PubChem CID 114014584) has the molecular formula C13H22BrNO3 and a molecular weight of 320.23 g/mol. Its IUPAC name is ethyl 1-(5-bromopentanoyl)piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(5-bromopentanoyl)piperidine-4-carboxylate
PubChem CID114014584
Molecular FormulaC13H22BrNO3
Molecular Weight320.23 g/mol
Exact Mass319.08
IUPAC Nameethyl 1-(5-bromopentanoyl)piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)CCCCBr)CC1
InChIInChI=1S/C13H22BrNO3/c1-2-18-13(17)11-6-9-15(10-7-11)12(16)5-3-4-8-14/h11H,2-10H2,1H3
InChIKeyFGXIGOVFVYDXSK-UHFFFAOYSA-N
XLogP2.35
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.23
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 1-(4-aminobutanoyl)piperidine-4-carboxylate
CID 22692245
ethyl 1-(4-chlorobutanoyl)piperidine-4-carboxylate
CID 60723356
ethyl 1-[3-(dimethylamino)propanoyl]piperidine-4-carboxylate
CID 170985512
ethyl 1-(3-methoxypropanoyl)piperidine-4-carboxylate
CID 62590796
butyl 1-octanoylpiperidine-4-carboxylate
CID 91728400
5-bromo-1-(4-methoxypiperidin-1-yl)pentan-1-one
CID 107908012
4-ethoxycarbonylpiperidine-1-carboxylic acid
CID 21189657
ethyl 1-[2-(methylamino)acetyl]piperidine-4-carboxylate
CID 43086020
5-bromo-1-[4-(diethylamino)piperidin-1-yl]pentan-1-one
CID 114014883
methyl 1-heptanoylpiperidine-4-carboxylate
CID 43423316
ethyl 1-(3-amino-3-methylbutanoyl)piperidine-4-carboxylate
CID 64685754
ethyl 1-(3-phenylpropanoyl)piperidine-4-carboxylate
CID 669998

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(5-bromopentanoyl)piperidine-4-carboxylate?
The IUPAC name of ethyl 1-(5-bromopentanoyl)piperidine-4-carboxylate (CID 114014584) is ethyl 1-(5-bromopentanoyl)piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-(5-bromopentanoyl)piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-(5-bromopentanoyl)piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)CCCCBr)CC1.
What is the InChIKey of ethyl 1-(5-bromopentanoyl)piperidine-4-carboxylate?
The InChIKey is FGXIGOVFVYDXSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22BrNO3/c1-2-18-13(17)11-6-9-15(10-7-11)12(16)5-3-4-8-14/h11H,2-10H2,1H3.
What are the key properties of ethyl 1-(5-bromopentanoyl)piperidine-4-carboxylate?
ethyl 1-(5-bromopentanoyl)piperidine-4-carboxylate has a molecular weight of 320.23 g/mol, XLogP of 2.35, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(5-bromopentanoyl)piperidine-4-carboxylate is sourced from PubChem (CID 114014584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).