methyl 2-[4-amino-3-(hydroxymethyl)piperidin-1-yl]-5-bromopyridine-3-carboxylate

C13H18BrN3O3 — CID 129253288

IUPACmethyl 2-[4-amino-3-(hydroxymethyl)piperidin-1-yl]-5-bromopyridine-3-carboxylate
SMILESCOC(=O)c1cc(Br)cnc1N1CCC(N)C(CO)C1
InChIInChI=1S/C13H18BrN3O3/c1-20-13(19)10-4-9(14)5-16-12(10)17-3-2-11(15)8(6-17)7-18/h4-5,8,11,18H,2-3,6-7,15H2,1H3
InChIKeyHQPNNAJSTOFPAC-UHFFFAOYSA-N
MW344.21 g/mol
LogP0.78
Rot. Bonds3

About methyl 2-[4-amino-3-(hydroxymethyl)piperidin-1-yl]-5-bromopyridine-3-carboxylate

methyl 2-[4-amino-3-(hydroxymethyl)piperidin-1-yl]-5-bromopyridine-3-carboxylate (PubChem CID 129253288) has the molecular formula C13H18BrN3O3 and a molecular weight of 344.21 g/mol. Its IUPAC name is methyl 2-[4-amino-3-(hydroxymethyl)piperidin-1-yl]-5-bromopyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[4-amino-3-(hydroxymethyl)piperidin-1-yl]-5-bromopyridine-3-carboxylate
PubChem CID129253288
Molecular FormulaC13H18BrN3O3
Molecular Weight344.21 g/mol
Exact Mass343.05
IUPAC Namemethyl 2-[4-amino-3-(hydroxymethyl)piperidin-1-yl]-5-bromopyridine-3-carboxylate
SMILESCOC(=O)c1cc(Br)cnc1N1CCC(N)C(CO)C1
InChIInChI=1S/C13H18BrN3O3/c1-20-13(19)10-4-9(14)5-16-12(10)17-3-2-11(15)8(6-17)7-18/h4-5,8,11,18H,2-3,6-7,15H2,1H3
InChIKeyHQPNNAJSTOFPAC-UHFFFAOYSA-N
XLogP0.78
TPSA88.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.21
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 5-bromo-2-[(3S,4S)-4-(cyclohexylamino)-3-methoxypiperidin-1-yl]pyridine-3-carboxylate
CID 118264148
1-(5-bromo-3-methoxycarbonyl-2-pyridinyl)-4-(cycloheptylamino)piperidine-3-carboxylic acid
CID 139325130
methyl 2-[4-[(2-ethylcyclohexyl)amino]-3-(hydroxymethyl)piperidin-1-yl]-5-iodopyridine-3-carboxylate
CID 129253324
methyl 2-[4-(2-adamantylmethyl)piperidin-1-yl]-5-bromopyridine-3-carboxylate
CID 149001963
methyl 5-amino-2-(3-carbamoylpyrrolidin-1-yl)pyridine-3-carboxylate
CID 114082431
propyl 5-bromo-2-[4-(cyclohexylamino)piperidin-1-yl]pyridine-3-carboxylate
CID 129253306
1-(5-bromo-3-methyl-2-pyridinyl)pyrrolidine-3-carboxamide
CID 103738540
1-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]-3-ethylpiperidin-4-amine
CID 106796608
1-(5-bromo-3-methyl-2-pyridinyl)pyrrolidin-3-amine
CID 79718817
methyl 5-chloro-2-[4-(cyclohexylamino)-3-hydroxypiperidin-1-yl]pyridine-3-carboxylate
CID 118263623
1-[5-bromo-2-(3-hydroxypiperidin-1-yl)-3-pyridinyl]ethanone
CID 144576037
methyl 5-cyano-2-(4-methoxypiperidin-1-yl)pyridine-3-carboxylate
CID 170906680

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-amino-3-(hydroxymethyl)piperidin-1-yl]-5-bromopyridine-3-carboxylate?
The IUPAC name of methyl 2-[4-amino-3-(hydroxymethyl)piperidin-1-yl]-5-bromopyridine-3-carboxylate (CID 129253288) is methyl 2-[4-amino-3-(hydroxymethyl)piperidin-1-yl]-5-bromopyridine-3-carboxylate.
What is the SMILES notation for methyl 2-[4-amino-3-(hydroxymethyl)piperidin-1-yl]-5-bromopyridine-3-carboxylate?
The canonical SMILES for methyl 2-[4-amino-3-(hydroxymethyl)piperidin-1-yl]-5-bromopyridine-3-carboxylate is COC(=O)c1cc(Br)cnc1N1CCC(N)C(CO)C1.
What is the InChIKey of methyl 2-[4-amino-3-(hydroxymethyl)piperidin-1-yl]-5-bromopyridine-3-carboxylate?
The InChIKey is HQPNNAJSTOFPAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN3O3/c1-20-13(19)10-4-9(14)5-16-12(10)17-3-2-11(15)8(6-17)7-18/h4-5,8,11,18H,2-3,6-7,15H2,1H3.
What are the key properties of methyl 2-[4-amino-3-(hydroxymethyl)piperidin-1-yl]-5-bromopyridine-3-carboxylate?
methyl 2-[4-amino-3-(hydroxymethyl)piperidin-1-yl]-5-bromopyridine-3-carboxylate has a molecular weight of 344.21 g/mol, XLogP of 0.78, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-amino-3-(hydroxymethyl)piperidin-1-yl]-5-bromopyridine-3-carboxylate is sourced from PubChem (CID 129253288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).