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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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).