methyl 1-(5-bromo-3-fluoro-2-pyridinyl)-4-methylpiperidine-4-carboxylate

C13H16BrFN2O2 — CID 66977224

IUPACmethyl 1-(5-bromo-3-fluoro-2-pyridinyl)-4-methylpiperidine-4-carboxylate
SMILESCOC(=O)C1(C)CCN(c2ncc(Br)cc2F)CC1
InChIInChI=1S/C13H16BrFN2O2/c1-13(12(18)19-2)3-5-17(6-4-13)11-10(15)7-9(14)8-16-11/h7-8H,3-6H2,1-2H3
InChIKeyZPMYIAUKLBTNRG-UHFFFAOYSA-N
MW331.19 g/mol
LogP2.76
Rot. Bonds2

About methyl 1-(5-bromo-3-fluoro-2-pyridinyl)-4-methylpiperidine-4-carboxylate

methyl 1-(5-bromo-3-fluoro-2-pyridinyl)-4-methylpiperidine-4-carboxylate (PubChem CID 66977224) has the molecular formula C13H16BrFN2O2 and a molecular weight of 331.19 g/mol. Its IUPAC name is methyl 1-(5-bromo-3-fluoro-2-pyridinyl)-4-methylpiperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-(5-bromo-3-fluoro-2-pyridinyl)-4-methylpiperidine-4-carboxylate
PubChem CID66977224
Molecular FormulaC13H16BrFN2O2
Molecular Weight331.19 g/mol
Exact Mass330.04
IUPAC Namemethyl 1-(5-bromo-3-fluoro-2-pyridinyl)-4-methylpiperidine-4-carboxylate
SMILESCOC(=O)C1(C)CCN(c2ncc(Br)cc2F)CC1
InChIInChI=1S/C13H16BrFN2O2/c1-13(12(18)19-2)3-5-17(6-4-13)11-10(15)7-9(14)8-16-11/h7-8H,3-6H2,1-2H3
InChIKeyZPMYIAUKLBTNRG-UHFFFAOYSA-N
XLogP2.76
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.19
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(5-bromo-3-fluoro-2-pyridinyl)-4-methylpiperidine-4-carboxylate?
The IUPAC name of methyl 1-(5-bromo-3-fluoro-2-pyridinyl)-4-methylpiperidine-4-carboxylate (CID 66977224) is methyl 1-(5-bromo-3-fluoro-2-pyridinyl)-4-methylpiperidine-4-carboxylate.
What is the SMILES notation for methyl 1-(5-bromo-3-fluoro-2-pyridinyl)-4-methylpiperidine-4-carboxylate?
The canonical SMILES for methyl 1-(5-bromo-3-fluoro-2-pyridinyl)-4-methylpiperidine-4-carboxylate is COC(=O)C1(C)CCN(c2ncc(Br)cc2F)CC1.
What is the InChIKey of methyl 1-(5-bromo-3-fluoro-2-pyridinyl)-4-methylpiperidine-4-carboxylate?
The InChIKey is ZPMYIAUKLBTNRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrFN2O2/c1-13(12(18)19-2)3-5-17(6-4-13)11-10(15)7-9(14)8-16-11/h7-8H,3-6H2,1-2H3.
What are the key properties of methyl 1-(5-bromo-3-fluoro-2-pyridinyl)-4-methylpiperidine-4-carboxylate?
methyl 1-(5-bromo-3-fluoro-2-pyridinyl)-4-methylpiperidine-4-carboxylate has a molecular weight of 331.19 g/mol, XLogP of 2.76, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(5-bromo-3-fluoro-2-pyridinyl)-4-methylpiperidine-4-carboxylate is sourced from PubChem (CID 66977224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).