ethyl 1-[2-(bromomethyl)-2-ethylbutyl]piperidine-2-carboxylate

C15H28BrNO2 — CID 115539021

IUPACethyl 1-[2-(bromomethyl)-2-ethylbutyl]piperidine-2-carboxylate
SMILESCCOC(=O)C1CCCCN1CC(CC)(CC)CBr
InChIInChI=1S/C15H28BrNO2/c1-4-15(5-2,11-16)12-17-10-8-7-9-13(17)14(18)19-6-3/h13H,4-12H2,1-3H3
InChIKeyUPZPOUZAILXSGU-UHFFFAOYSA-N
MW334.30 g/mol
LogP3.61
Rot. Bonds7

About ethyl 1-[2-(bromomethyl)-2-ethylbutyl]piperidine-2-carboxylate

ethyl 1-[2-(bromomethyl)-2-ethylbutyl]piperidine-2-carboxylate (PubChem CID 115539021) has the molecular formula C15H28BrNO2 and a molecular weight of 334.30 g/mol. Its IUPAC name is ethyl 1-[2-(bromomethyl)-2-ethylbutyl]piperidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-(bromomethyl)-2-ethylbutyl]piperidine-2-carboxylate
PubChem CID115539021
Molecular FormulaC15H28BrNO2
Molecular Weight334.30 g/mol
Exact Mass333.13
IUPAC Nameethyl 1-[2-(bromomethyl)-2-ethylbutyl]piperidine-2-carboxylate
SMILESCCOC(=O)C1CCCCN1CC(CC)(CC)CBr
InChIInChI=1S/C15H28BrNO2/c1-4-15(5-2,11-16)12-17-10-8-7-9-13(17)14(18)19-6-3/h13H,4-12H2,1-3H3
InChIKeyUPZPOUZAILXSGU-UHFFFAOYSA-N
XLogP3.61
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.30
LogP ≤ 53.61
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-(2,2,2-trifluoroethyl)piperidine-2-carboxylate
CID 115280563
ethyl 1-(2-bromoprop-2-enyl)piperidine-2-carboxylate
CID 78968925
ethyl 1-(3,3-dimethylbutyl)piperidine-2-carboxylate
CID 78915222
ethyl (2R)-1-[2-(diethylamino)-2-oxoethyl]piperidine-2-carboxylate
CID 94822878
ethyl 1-(2-hydroxypropyl)piperidine-2-carboxylate
CID 115538768
ethyl 1-[3-(methylamino)-3-oxopropyl]piperidine-2-carboxylate
CID 115280651
ethyl 1-but-2-ynylpiperidine-2-carboxylate
CID 79006426
ethyl (2R)-1-chloropiperidine-2-carboxylate
CID 124514605
ethyl 1-(3-chloro-2-hydroxypropyl)piperidine-2-carboxylate
CID 112561825
ethyl 1-(3-amino-2-ethoxypropyl)piperidine-2-carboxylate
CID 115538704
ethyl 1-[2-(2-hydroxyethoxy)ethyl]piperidine-2-carboxylate
CID 78994229
CID 59417753
CID 59417753

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-(bromomethyl)-2-ethylbutyl]piperidine-2-carboxylate?
The IUPAC name of ethyl 1-[2-(bromomethyl)-2-ethylbutyl]piperidine-2-carboxylate (CID 115539021) is ethyl 1-[2-(bromomethyl)-2-ethylbutyl]piperidine-2-carboxylate.
What is the SMILES notation for ethyl 1-[2-(bromomethyl)-2-ethylbutyl]piperidine-2-carboxylate?
The canonical SMILES for ethyl 1-[2-(bromomethyl)-2-ethylbutyl]piperidine-2-carboxylate is CCOC(=O)C1CCCCN1CC(CC)(CC)CBr.
What is the InChIKey of ethyl 1-[2-(bromomethyl)-2-ethylbutyl]piperidine-2-carboxylate?
The InChIKey is UPZPOUZAILXSGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28BrNO2/c1-4-15(5-2,11-16)12-17-10-8-7-9-13(17)14(18)19-6-3/h13H,4-12H2,1-3H3.
What are the key properties of ethyl 1-[2-(bromomethyl)-2-ethylbutyl]piperidine-2-carboxylate?
ethyl 1-[2-(bromomethyl)-2-ethylbutyl]piperidine-2-carboxylate has a molecular weight of 334.30 g/mol, XLogP of 3.61, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-(bromomethyl)-2-ethylbutyl]piperidine-2-carboxylate is sourced from PubChem (CID 115539021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).