methyl 1,2,3,4-tetrahydropyridine-3-carboxylate;hydrobromide

C7H12BrNO2 — CID 143647184

IUPACmethyl 1,2,3,4-tetrahydropyridine-3-carboxylate;hydrobromide
SMILESBr.COC(=O)C1CC=CNC1
InChIInChI=1S/C7H11NO2.BrH/c1-10-7(9)6-3-2-4-8-5-6;/h2,4,6,8H,3,5H2,1H3;1H
InChIKeyBSUMLHIAGIOYPT-UHFFFAOYSA-N
MW222.08 g/mol
LogP0.86
Rot. Bonds1

About methyl 1,2,3,4-tetrahydropyridine-3-carboxylate;hydrobromide

methyl 1,2,3,4-tetrahydropyridine-3-carboxylate;hydrobromide (PubChem CID 143647184) has the molecular formula C7H12BrNO2 and a molecular weight of 222.08 g/mol. Its IUPAC name is methyl 1,2,3,4-tetrahydropyridine-3-carboxylate;hydrobromide.

Molecular Properties

Compound Namemethyl 1,2,3,4-tetrahydropyridine-3-carboxylate;hydrobromide
PubChem CID143647184
Molecular FormulaC7H12BrNO2
Molecular Weight222.08 g/mol
Exact Mass221.01
IUPAC Namemethyl 1,2,3,4-tetrahydropyridine-3-carboxylate;hydrobromide
SMILESBr.COC(=O)C1CC=CNC1
InChIInChI=1S/C7H11NO2.BrH/c1-10-7(9)6-3-2-4-8-5-6;/h2,4,6,8H,3,5H2,1H3;1H
InChIKeyBSUMLHIAGIOYPT-UHFFFAOYSA-N
XLogP0.86
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.08
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 1,2,3,4-tetrahydropyridine-3-carboxylate
CID 151276398
dimethyl (3R,5R)-piperidine-3,5-dicarboxylate
CID 69137212
methyl 1-methyl-3,4-dihydro-2H-pyridine-3-carboxylate
CID 20975306
cyclopent-3-en-1-ylmethanol;methyl cyclopent-3-ene-1-carboxylate
CID 162089386
methyl 3,4-dihydro-2H-pyran-3-carboxylate
CID 45089973
cis-dimethyl (1R,3S)-cyclopentane-1,3-dicarboxylate
CID 642990
methyl 2,3,4,4a,5,8-hexahydro-1,8-naphthyridine-3-carboxylate
CID 151342611
methyl (1R,5S)-5-trimethylsilylcyclohex-3-ene-1-carboxylate
CID 134944041
trans-dimethyl (1R,3R)-cyclohexane-1,3-dicarboxylate
CID 83819230
dimethyl (3R)-5-acetylcyclohexane-1,3-dicarboxylate
CID 135297796
3,5-bis(methoxycarbonyl)cyclohexane-1-carboxylic acid
CID 23444132
methyl pyrrolidine-3-carboxylate
CID 4114360

Frequently Asked Questions

What is the IUPAC name of methyl 1,2,3,4-tetrahydropyridine-3-carboxylate;hydrobromide?
The IUPAC name of methyl 1,2,3,4-tetrahydropyridine-3-carboxylate;hydrobromide (CID 143647184) is methyl 1,2,3,4-tetrahydropyridine-3-carboxylate;hydrobromide.
What is the SMILES notation for methyl 1,2,3,4-tetrahydropyridine-3-carboxylate;hydrobromide?
The canonical SMILES for methyl 1,2,3,4-tetrahydropyridine-3-carboxylate;hydrobromide is Br.COC(=O)C1CC=CNC1.
What is the InChIKey of methyl 1,2,3,4-tetrahydropyridine-3-carboxylate;hydrobromide?
The InChIKey is BSUMLHIAGIOYPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO2.BrH/c1-10-7(9)6-3-2-4-8-5-6;/h2,4,6,8H,3,5H2,1H3;1H.
What are the key properties of methyl 1,2,3,4-tetrahydropyridine-3-carboxylate;hydrobromide?
methyl 1,2,3,4-tetrahydropyridine-3-carboxylate;hydrobromide has a molecular weight of 222.08 g/mol, XLogP of 0.86, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1,2,3,4-tetrahydropyridine-3-carboxylate;hydrobromide is sourced from PubChem (CID 143647184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).