4-[1-(5-bromo-2-pyridinyl)piperidin-4-yl]-3,3-dimethylbutanoic acid

C16H23BrN2O2 — CID 175555302

IUPAC4-[1-(5-bromo-2-pyridinyl)piperidin-4-yl]-3,3-dimethylbutanoic acid
SMILESCC(C)(CC(=O)O)CC1CCN(c2ccc(Br)cn2)CC1
InChIInChI=1S/C16H23BrN2O2/c1-16(2,10-15(20)21)9-12-5-7-19(8-6-12)14-4-3-13(17)11-18-14/h3-4,11-12H,5-10H2,1-2H3,(H,20,21)
InChIKeyBIEZDFFZVAUCSI-UHFFFAOYSA-N
MW355.28 g/mol
LogP3.95
Rot. Bonds5

About 4-[1-(5-bromo-2-pyridinyl)piperidin-4-yl]-3,3-dimethylbutanoic acid

4-[1-(5-bromo-2-pyridinyl)piperidin-4-yl]-3,3-dimethylbutanoic acid (PubChem CID 175555302) has the molecular formula C16H23BrN2O2 and a molecular weight of 355.28 g/mol. Its IUPAC name is 4-[1-(5-bromo-2-pyridinyl)piperidin-4-yl]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name4-[1-(5-bromo-2-pyridinyl)piperidin-4-yl]-3,3-dimethylbutanoic acid
PubChem CID175555302
Molecular FormulaC16H23BrN2O2
Molecular Weight355.28 g/mol
Exact Mass354.09
IUPAC Name4-[1-(5-bromo-2-pyridinyl)piperidin-4-yl]-3,3-dimethylbutanoic acid
SMILESCC(C)(CC(=O)O)CC1CCN(c2ccc(Br)cn2)CC1
InChIInChI=1S/C16H23BrN2O2/c1-16(2,10-15(20)21)9-12-5-7-19(8-6-12)14-4-3-13(17)11-18-14/h3-4,11-12H,5-10H2,1-2H3,(H,20,21)
InChIKeyBIEZDFFZVAUCSI-UHFFFAOYSA-N
XLogP3.95
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.28
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(5-bromo-2-pyridinyl)piperidin-4-yl]-3,3-dimethylbutanoic acid?
The IUPAC name of 4-[1-(5-bromo-2-pyridinyl)piperidin-4-yl]-3,3-dimethylbutanoic acid (CID 175555302) is 4-[1-(5-bromo-2-pyridinyl)piperidin-4-yl]-3,3-dimethylbutanoic acid.
What is the SMILES notation for 4-[1-(5-bromo-2-pyridinyl)piperidin-4-yl]-3,3-dimethylbutanoic acid?
The canonical SMILES for 4-[1-(5-bromo-2-pyridinyl)piperidin-4-yl]-3,3-dimethylbutanoic acid is CC(C)(CC(=O)O)CC1CCN(c2ccc(Br)cn2)CC1.
What is the InChIKey of 4-[1-(5-bromo-2-pyridinyl)piperidin-4-yl]-3,3-dimethylbutanoic acid?
The InChIKey is BIEZDFFZVAUCSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrN2O2/c1-16(2,10-15(20)21)9-12-5-7-19(8-6-12)14-4-3-13(17)11-18-14/h3-4,11-12H,5-10H2,1-2H3,(H,20,21).
What are the key properties of 4-[1-(5-bromo-2-pyridinyl)piperidin-4-yl]-3,3-dimethylbutanoic acid?
4-[1-(5-bromo-2-pyridinyl)piperidin-4-yl]-3,3-dimethylbutanoic acid has a molecular weight of 355.28 g/mol, XLogP of 3.95, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(5-bromo-2-pyridinyl)piperidin-4-yl]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 175555302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).