methyl 5-bromopyridine-3-carboxylate;methyl 5-piperidin-1-ylpyridine-3-carboxylate

C19H22BrN3O4 — CID 157247969

IUPACmethyl 5-bromopyridine-3-carboxylate;methyl 5-piperidin-1-ylpyridine-3-carboxylate
SMILESCOC(=O)c1cncc(Br)c1.COC(=O)c1cncc(N2CCCCC2)c1
InChIInChI=1S/C12H16N2O2.C7H6BrNO2/c1-16-12(15)10-7-11(9-13-8-10)14-5-3-2-4-6-14;1-11-7(10)5-2-6(8)4-9-3-5/h7-9H,2-6H2,1H3;2-4H,1H3
InChIKeyAVZWGVBQNIGINT-UHFFFAOYSA-N
MW436.31 g/mol
LogP3.49
Rot. Bonds3

About methyl 5-bromopyridine-3-carboxylate;methyl 5-piperidin-1-ylpyridine-3-carboxylate

methyl 5-bromopyridine-3-carboxylate;methyl 5-piperidin-1-ylpyridine-3-carboxylate (PubChem CID 157247969) has the molecular formula C19H22BrN3O4 and a molecular weight of 436.31 g/mol. Its IUPAC name is methyl 5-bromopyridine-3-carboxylate;methyl 5-piperidin-1-ylpyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-bromopyridine-3-carboxylate;methyl 5-piperidin-1-ylpyridine-3-carboxylate
PubChem CID157247969
Molecular FormulaC19H22BrN3O4
Molecular Weight436.31 g/mol
Exact Mass435.08
IUPAC Namemethyl 5-bromopyridine-3-carboxylate;methyl 5-piperidin-1-ylpyridine-3-carboxylate
SMILESCOC(=O)c1cncc(Br)c1.COC(=O)c1cncc(N2CCCCC2)c1
InChIInChI=1S/C12H16N2O2.C7H6BrNO2/c1-16-12(15)10-7-11(9-13-8-10)14-5-3-2-4-6-14;1-11-7(10)5-2-6(8)4-9-3-5/h7-9H,2-6H2,1H3;2-4H,1H3
InChIKeyAVZWGVBQNIGINT-UHFFFAOYSA-N
XLogP3.49
TPSA81.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.31
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

Methyl 5-aminopyridine-3-carboxylate
CID 1514432
Methyl 6-bromo-5-nitropyridine-3-carboxylate
CID 71607331
Methyl 5-amino-6-bromopyridine-3-carboxylate
CID 73553518
Methyl 2-bromo-5-nitropyridine-3-carboxylate
CID 129958213
Methyl 5-amino-2-bromopyridine-3-carboxylate
CID 130730146
Methyl 5-(pyrrolidin-1-yl)pyridine-3-carboxylate
CID 124706431
Tert-butyl 2-bromo-5-(dimethylamino)pyridine-4-carboxylate
CID 154814432
(1-Methylpiperidin-3-yl) 5-bromopyridine-3-carboxylate
CID 4145883
Ethyl 5-aminopyridine-3-carboxylate
CID 910920
Trimethyl 6,6',6''(nitrilotris(methylene))trinicotinate
CID 11216273
Methyl 5-[(4-methyl-3-pyridinyl)methylamino]pyridine-3-carboxylate
CID 100663237
Methyl 5-(2-bromo-3-fluoroazetidin-1-yl)pyridine-3-carboxylate
CID 141658763

Frequently Asked Questions

What is the IUPAC name of methyl 5-bromopyridine-3-carboxylate;methyl 5-piperidin-1-ylpyridine-3-carboxylate?
The IUPAC name of methyl 5-bromopyridine-3-carboxylate;methyl 5-piperidin-1-ylpyridine-3-carboxylate (CID 157247969) is methyl 5-bromopyridine-3-carboxylate;methyl 5-piperidin-1-ylpyridine-3-carboxylate.
What is the SMILES notation for methyl 5-bromopyridine-3-carboxylate;methyl 5-piperidin-1-ylpyridine-3-carboxylate?
The canonical SMILES for methyl 5-bromopyridine-3-carboxylate;methyl 5-piperidin-1-ylpyridine-3-carboxylate is COC(=O)c1cncc(Br)c1.COC(=O)c1cncc(N2CCCCC2)c1.
What is the InChIKey of methyl 5-bromopyridine-3-carboxylate;methyl 5-piperidin-1-ylpyridine-3-carboxylate?
The InChIKey is AVZWGVBQNIGINT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2.C7H6BrNO2/c1-16-12(15)10-7-11(9-13-8-10)14-5-3-2-4-6-14;1-11-7(10)5-2-6(8)4-9-3-5/h7-9H,2-6H2,1H3;2-4H,1H3.
What are the key properties of methyl 5-bromopyridine-3-carboxylate;methyl 5-piperidin-1-ylpyridine-3-carboxylate?
methyl 5-bromopyridine-3-carboxylate;methyl 5-piperidin-1-ylpyridine-3-carboxylate has a molecular weight of 436.31 g/mol, XLogP of 3.49, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-bromopyridine-3-carboxylate;methyl 5-piperidin-1-ylpyridine-3-carboxylate is sourced from PubChem (CID 157247969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).