methyl 2-(2-bromopiperidin-1-yl)pyridine-4-carboxylate

C12H15BrN2O2 — CID 175100446

IUPACmethyl 2-(2-bromopiperidin-1-yl)pyridine-4-carboxylate
SMILESCOC(=O)c1ccnc(N2CCCCC2Br)c1
InChIInChI=1S/C12H15BrN2O2/c1-17-12(16)9-5-6-14-11(8-9)15-7-3-2-4-10(15)13/h5-6,8,10H,2-4,7H2,1H3
InChIKeyVPVQIRGLGAPELW-UHFFFAOYSA-N
MW299.17 g/mol
LogP2.58
Rot. Bonds2

About methyl 2-(2-bromopiperidin-1-yl)pyridine-4-carboxylate

methyl 2-(2-bromopiperidin-1-yl)pyridine-4-carboxylate (PubChem CID 175100446) has the molecular formula C12H15BrN2O2 and a molecular weight of 299.17 g/mol. Its IUPAC name is methyl 2-(2-bromopiperidin-1-yl)pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-(2-bromopiperidin-1-yl)pyridine-4-carboxylate
PubChem CID175100446
Molecular FormulaC12H15BrN2O2
Molecular Weight299.17 g/mol
Exact Mass298.03
IUPAC Namemethyl 2-(2-bromopiperidin-1-yl)pyridine-4-carboxylate
SMILESCOC(=O)c1ccnc(N2CCCCC2Br)c1
InChIInChI=1S/C12H15BrN2O2/c1-17-12(16)9-5-6-14-11(8-9)15-7-3-2-4-10(15)13/h5-6,8,10H,2-4,7H2,1H3
InChIKeyVPVQIRGLGAPELW-UHFFFAOYSA-N
XLogP2.58
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.17
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(4-methoxycarbonyl-2-pyridinyl)morpholine-3-carboxylic acid
CID 114074932
[2-(2-methylpiperidin-1-yl)-4-pyridinyl]-pyrrolidin-1-ylmethanone
CID 166191035
methyl 2-(3,4-dimethylpiperazin-1-yl)pyridine-4-carboxylate
CID 114075028
methyl 1-(4-carbamothioyl-2-pyridinyl)pyrrolidine-2-carboxylate
CID 43473975
methyl 2-(pyrrolidin-1-ylmethyl)pyridine-4-carboxylate
CID 15123252
methyl 2-(3-hydroxy-3-methylpiperidin-1-yl)pyridine-4-carboxylate
CID 114075096
methyl 2-cyclopropylsulfanylpyridine-4-carboxylate
CID 163367692
methyl 2-[4-[(2R)-oxolane-2-carbonyl]-1,4-diazepan-1-yl]pyridine-4-carboxylate
CID 94616340
methyl 2-[4-[(2S)-oxolane-2-carbonyl]-1,4-diazepan-1-yl]pyridine-4-carboxylate
CID 94616339
2-[(2R)-2-ethylpyrrolidin-1-yl]pyridine-4-carboxylic acid
CID 93394486
methyl 2-(4-pyrrolidin-1-ylphenyl)sulfanylpyridine-4-carboxylate
CID 168513404
2-(2-ethylpiperidin-1-yl)-N-[2-(4-methoxyphenoxy)ethyl]pyridine-4-carboxamide
CID 109174906

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-bromopiperidin-1-yl)pyridine-4-carboxylate?
The IUPAC name of methyl 2-(2-bromopiperidin-1-yl)pyridine-4-carboxylate (CID 175100446) is methyl 2-(2-bromopiperidin-1-yl)pyridine-4-carboxylate.
What is the SMILES notation for methyl 2-(2-bromopiperidin-1-yl)pyridine-4-carboxylate?
The canonical SMILES for methyl 2-(2-bromopiperidin-1-yl)pyridine-4-carboxylate is COC(=O)c1ccnc(N2CCCCC2Br)c1.
What is the InChIKey of methyl 2-(2-bromopiperidin-1-yl)pyridine-4-carboxylate?
The InChIKey is VPVQIRGLGAPELW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O2/c1-17-12(16)9-5-6-14-11(8-9)15-7-3-2-4-10(15)13/h5-6,8,10H,2-4,7H2,1H3.
What are the key properties of methyl 2-(2-bromopiperidin-1-yl)pyridine-4-carboxylate?
methyl 2-(2-bromopiperidin-1-yl)pyridine-4-carboxylate has a molecular weight of 299.17 g/mol, XLogP of 2.58, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-bromopiperidin-1-yl)pyridine-4-carboxylate is sourced from PubChem (CID 175100446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).