3-[(5-bromo-3-pyridinyl)methylamino]bicyclo[2.2.1]heptane-2-carboxylic acid

C14H17BrN2O2 — CID 113454684

IUPAC3-[(5-bromo-3-pyridinyl)methylamino]bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(O)C1C2CCC(C2)C1NCc1cncc(Br)c1
InChIInChI=1S/C14H17BrN2O2/c15-11-3-8(5-16-7-11)6-17-13-10-2-1-9(4-10)12(13)14(18)19/h3,5,7,9-10,12-13,17H,1-2,4,6H2,(H,18,19)
InChIKeyLIQPFUZANTVTDY-UHFFFAOYSA-N
MW325.21 g/mol
LogP2.43
Rot. Bonds4

About 3-[(5-bromo-3-pyridinyl)methylamino]bicyclo[2.2.1]heptane-2-carboxylic acid

3-[(5-bromo-3-pyridinyl)methylamino]bicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 113454684) has the molecular formula C14H17BrN2O2 and a molecular weight of 325.21 g/mol. Its IUPAC name is 3-[(5-bromo-3-pyridinyl)methylamino]bicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name3-[(5-bromo-3-pyridinyl)methylamino]bicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID113454684
Molecular FormulaC14H17BrN2O2
Molecular Weight325.21 g/mol
Exact Mass324.05
IUPAC Name3-[(5-bromo-3-pyridinyl)methylamino]bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(O)C1C2CCC(C2)C1NCc1cncc(Br)c1
InChIInChI=1S/C14H17BrN2O2/c15-11-3-8(5-16-7-11)6-17-13-10-2-1-9(4-10)12(13)14(18)19/h3,5,7,9-10,12-13,17H,1-2,4,6H2,(H,18,19)
InChIKeyLIQPFUZANTVTDY-UHFFFAOYSA-N
XLogP2.43
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.21
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-3-pyridinyl)methylamino]bicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of 3-[(5-bromo-3-pyridinyl)methylamino]bicyclo[2.2.1]heptane-2-carboxylic acid (CID 113454684) is 3-[(5-bromo-3-pyridinyl)methylamino]bicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for 3-[(5-bromo-3-pyridinyl)methylamino]bicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for 3-[(5-bromo-3-pyridinyl)methylamino]bicyclo[2.2.1]heptane-2-carboxylic acid is O=C(O)C1C2CCC(C2)C1NCc1cncc(Br)c1.
What is the InChIKey of 3-[(5-bromo-3-pyridinyl)methylamino]bicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is LIQPFUZANTVTDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2O2/c15-11-3-8(5-16-7-11)6-17-13-10-2-1-9(4-10)12(13)14(18)19/h3,5,7,9-10,12-13,17H,1-2,4,6H2,(H,18,19).
What are the key properties of 3-[(5-bromo-3-pyridinyl)methylamino]bicyclo[2.2.1]heptane-2-carboxylic acid?
3-[(5-bromo-3-pyridinyl)methylamino]bicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 325.21 g/mol, XLogP of 2.43, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromo-3-pyridinyl)methylamino]bicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 113454684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).