2-[(5-bromo-3-pyridinyl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid

C13H14BrNO3 — CID 104812991

IUPAC2-[(5-bromo-3-pyridinyl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(O)C1(Cc2cncc(Br)c2)CC2CCC1O2
InChIInChI=1S/C13H14BrNO3/c14-9-3-8(6-15-7-9)4-13(12(16)17)5-10-1-2-11(13)18-10/h3,6-7,10-11H,1-2,4-5H2,(H,16,17)
InChIKeyIYGXQPKKMCTUSN-UHFFFAOYSA-N
MW312.16 g/mol
LogP2.41
Rot. Bonds3

About 2-[(5-bromo-3-pyridinyl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid

2-[(5-bromo-3-pyridinyl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 104812991) has the molecular formula C13H14BrNO3 and a molecular weight of 312.16 g/mol. Its IUPAC name is 2-[(5-bromo-3-pyridinyl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name2-[(5-bromo-3-pyridinyl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID104812991
Molecular FormulaC13H14BrNO3
Molecular Weight312.16 g/mol
Exact Mass311.02
IUPAC Name2-[(5-bromo-3-pyridinyl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(O)C1(Cc2cncc(Br)c2)CC2CCC1O2
InChIInChI=1S/C13H14BrNO3/c14-9-3-8(6-15-7-9)4-13(12(16)17)5-10-1-2-11(13)18-10/h3,6-7,10-11H,1-2,4-5H2,(H,16,17)
InChIKeyIYGXQPKKMCTUSN-UHFFFAOYSA-N
XLogP2.41
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.16
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

rac-(2R,3R)-2-(5-bromopyridin-3-yl)oxolane-3-carboxylic acid
CID 122155803
(A+/-)-(5-Methylpyridin-3-yl)-2-oxabicyclo[2.1.1]hexane-5-carboxylic acid
CID 168267556
3-[(5-Fluoro-3-pyridinyl)methyl]oxolane-3-carboxylic acid
CID 105570877
2-Cyclopropyl-3-[(5-fluoro-3-pyridinyl)methyl]oxolane-3-carboxylic acid
CID 105570899
3-[(5-Fluoro-3-pyridinyl)methyl]-2-methyloxolane-3-carboxylic acid
CID 105570900
2-[(5-Fluoro-3-pyridinyl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 114084849
(2-fluorophenyl)methyl (2R,3R)-2-(5-bromo-3-pyridinyl)oxolane-3-carboxylate
CID 154865451
3-(5-Bromopyridin-3-yl)-2,2-dimethylpropanoic acid
CID 104800649
(1R,2R,3S,4S)-3-pyridin-4-yl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 118510709
tert-butyl (1R,2S,4S)-2-(pyridin-4-ylmethyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate
CID 129287478
2-(5-Bromopyridine-3-carbonyl)-2-[2-(cyclohexylmethoxy)acetyl]hexanedioic acid
CID 151208148
2-(5-Bromopyridine-3-carbonyl)-2-(2-cyclohexyloxyacetyl)heptanedioic acid
CID 152103505

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-3-pyridinyl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of 2-[(5-bromo-3-pyridinyl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (CID 104812991) is 2-[(5-bromo-3-pyridinyl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for 2-[(5-bromo-3-pyridinyl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for 2-[(5-bromo-3-pyridinyl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is O=C(O)C1(Cc2cncc(Br)c2)CC2CCC1O2.
What is the InChIKey of 2-[(5-bromo-3-pyridinyl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is IYGXQPKKMCTUSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNO3/c14-9-3-8(6-15-7-9)4-13(12(16)17)5-10-1-2-11(13)18-10/h3,6-7,10-11H,1-2,4-5H2,(H,16,17).
What are the key properties of 2-[(5-bromo-3-pyridinyl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
2-[(5-bromo-3-pyridinyl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 312.16 g/mol, XLogP of 2.41, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-3-pyridinyl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 104812991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).