2-bromoethyl 3-methylpiperidine-1-carboxylate

C9H16BrNO2 — CID 103970529

IUPAC2-bromoethyl 3-methylpiperidine-1-carboxylate
SMILESCC1CCCN(C(=O)OCCBr)C1
InChIInChI=1S/C9H16BrNO2/c1-8-3-2-5-11(7-8)9(12)13-6-4-10/h8H,2-7H2,1H3
InChIKeyFXIXTJMKGZDVSI-UHFFFAOYSA-N
MW250.14 g/mol
LogP2.25
Rot. Bonds2

About 2-bromoethyl 3-methylpiperidine-1-carboxylate

2-bromoethyl 3-methylpiperidine-1-carboxylate (PubChem CID 103970529) has the molecular formula C9H16BrNO2 and a molecular weight of 250.14 g/mol. Its IUPAC name is 2-bromoethyl 3-methylpiperidine-1-carboxylate.

Molecular Properties

Compound Name2-bromoethyl 3-methylpiperidine-1-carboxylate
PubChem CID103970529
Molecular FormulaC9H16BrNO2
Molecular Weight250.14 g/mol
Exact Mass249.04
IUPAC Name2-bromoethyl 3-methylpiperidine-1-carboxylate
SMILESCC1CCCN(C(=O)OCCBr)C1
InChIInChI=1S/C9H16BrNO2/c1-8-3-2-5-11(7-8)9(12)13-6-4-10/h8H,2-7H2,1H3
InChIKeyFXIXTJMKGZDVSI-UHFFFAOYSA-N
XLogP2.25
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.14
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,2,2-trifluoroethyl 3-methylpiperidine-1-carboxylate
CID 65173275
[3-(aminomethyl)cyclobutyl] 3-methylpiperidine-1-carboxylate
CID 79346381
benzyl 3-methylpiperidine-1-carboxylate;ethane
CID 144599174
3-bromopropyl 4-methylpiperidine-1-carboxylate
CID 103970714
ethyl 3-aminopiperidine-1-carboxylate
CID 10103615
ethane;1-(3-methylpiperidin-1-yl)ethanone
CID 91356589
ethane;1-[(3R)-3-methylpiperidin-1-yl]ethanone
CID 176561282
3-methylpiperidine-1-carboxamide
CID 16786142
butyl (3S)-3-(3-hydroxypropyl)piperidine-1-carboxylate
CID 67695311
butyl (3S)-3-(hydroxymethyl)piperidine-1-carboxylate
CID 95473768
(6-methylmorpholin-2-yl)methyl 3-methylpiperidine-1-carboxylate
CID 102635603
3-methylpiperidine-1-carboxylic acid
CID 22047728

Frequently Asked Questions

What is the IUPAC name of 2-bromoethyl 3-methylpiperidine-1-carboxylate?
The IUPAC name of 2-bromoethyl 3-methylpiperidine-1-carboxylate (CID 103970529) is 2-bromoethyl 3-methylpiperidine-1-carboxylate.
What is the SMILES notation for 2-bromoethyl 3-methylpiperidine-1-carboxylate?
The canonical SMILES for 2-bromoethyl 3-methylpiperidine-1-carboxylate is CC1CCCN(C(=O)OCCBr)C1.
What is the InChIKey of 2-bromoethyl 3-methylpiperidine-1-carboxylate?
The InChIKey is FXIXTJMKGZDVSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16BrNO2/c1-8-3-2-5-11(7-8)9(12)13-6-4-10/h8H,2-7H2,1H3.
What are the key properties of 2-bromoethyl 3-methylpiperidine-1-carboxylate?
2-bromoethyl 3-methylpiperidine-1-carboxylate has a molecular weight of 250.14 g/mol, XLogP of 2.25, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromoethyl 3-methylpiperidine-1-carboxylate is sourced from PubChem (CID 103970529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).