2-[3-[(5-bromo-3-pyridinyl)oxy]pyrrolidin-1-yl]-1,3-oxazole-4-carboxylic acid

C13H12BrN3O4 — CID 166258912

IUPAC2-[3-[(5-bromo-3-pyridinyl)oxy]pyrrolidin-1-yl]-1,3-oxazole-4-carboxylic acid
SMILESO=C(O)c1coc(N2CCC(Oc3cncc(Br)c3)C2)n1
InChIInChI=1S/C13H12BrN3O4/c14-8-3-10(5-15-4-8)21-9-1-2-17(6-9)13-16-11(7-20-13)12(18)19/h3-5,7,9H,1-2,6H2,(H,18,19)
InChIKeyPKMXDSZLXDNCIZ-UHFFFAOYSA-N
MW354.16 g/mol
LogP2.19
Rot. Bonds4

About 2-[3-[(5-bromo-3-pyridinyl)oxy]pyrrolidin-1-yl]-1,3-oxazole-4-carboxylic acid

2-[3-[(5-bromo-3-pyridinyl)oxy]pyrrolidin-1-yl]-1,3-oxazole-4-carboxylic acid (PubChem CID 166258912) has the molecular formula C13H12BrN3O4 and a molecular weight of 354.16 g/mol. Its IUPAC name is 2-[3-[(5-bromo-3-pyridinyl)oxy]pyrrolidin-1-yl]-1,3-oxazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[3-[(5-bromo-3-pyridinyl)oxy]pyrrolidin-1-yl]-1,3-oxazole-4-carboxylic acid
PubChem CID166258912
Molecular FormulaC13H12BrN3O4
Molecular Weight354.16 g/mol
Exact Mass353.00
IUPAC Name2-[3-[(5-bromo-3-pyridinyl)oxy]pyrrolidin-1-yl]-1,3-oxazole-4-carboxylic acid
SMILESO=C(O)c1coc(N2CCC(Oc3cncc(Br)c3)C2)n1
InChIInChI=1S/C13H12BrN3O4/c14-8-3-10(5-15-4-8)21-9-1-2-17(6-9)13-16-11(7-20-13)12(18)19/h3-5,7,9H,1-2,6H2,(H,18,19)
InChIKeyPKMXDSZLXDNCIZ-UHFFFAOYSA-N
XLogP2.19
TPSA88.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.16
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[(3R)-3-[(5-bromo-3-pyridinyl)oxy]pyrrolidin-1-yl]-2-methylpyrimidine
CID 125423872
2-(4-fluoropiperidin-1-yl)-1,3-oxazole-4-carboxylic acid
CID 70845901
2-(4-pyridin-2-yloxypiperidin-1-yl)-1,3-oxazole-4-carboxylic acid
CID 70846090
3-bromo-5-(oxetan-3-yloxy)pyridine
CID 115669745
2-[4-(4-methylpyrimidin-2-yl)oxypiperidin-1-yl]-1,3-oxazole-4-carboxylic acid
CID 143797134
4-[3-[(5-bromo-3-pyridinyl)oxy]pyrrolidin-1-yl]-1H-pyrazolo[5,4-d]pyrimidine
CID 166246123
3-[3-[(5-bromo-3-pyridinyl)oxy]pyrrolidin-1-yl]-1-methylpyrrolidin-2-one
CID 126828784
2-(4-tert-butylpiperidin-1-yl)-1,3-oxazole-4-carboxylic acid
CID 113377249
3-bromo-5-(3-chlorocyclobutyl)oxypyridine
CID 66345800
2-(4-cyclopentylpiperazin-1-yl)-1,3-oxazole-4-carboxylic acid
CID 113377261
3-(6-bromoquinolin-3-yl)oxypyrrolidine-1-carboxylic acid
CID 89443577
2-[4-[(4-methoxyphenyl)methylcarbamoyl]piperidin-1-yl]-1,3-oxazole-4-carboxylic acid
CID 134698273

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(5-bromo-3-pyridinyl)oxy]pyrrolidin-1-yl]-1,3-oxazole-4-carboxylic acid?
The IUPAC name of 2-[3-[(5-bromo-3-pyridinyl)oxy]pyrrolidin-1-yl]-1,3-oxazole-4-carboxylic acid (CID 166258912) is 2-[3-[(5-bromo-3-pyridinyl)oxy]pyrrolidin-1-yl]-1,3-oxazole-4-carboxylic acid.
What is the SMILES notation for 2-[3-[(5-bromo-3-pyridinyl)oxy]pyrrolidin-1-yl]-1,3-oxazole-4-carboxylic acid?
The canonical SMILES for 2-[3-[(5-bromo-3-pyridinyl)oxy]pyrrolidin-1-yl]-1,3-oxazole-4-carboxylic acid is O=C(O)c1coc(N2CCC(Oc3cncc(Br)c3)C2)n1.
What is the InChIKey of 2-[3-[(5-bromo-3-pyridinyl)oxy]pyrrolidin-1-yl]-1,3-oxazole-4-carboxylic acid?
The InChIKey is PKMXDSZLXDNCIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrN3O4/c14-8-3-10(5-15-4-8)21-9-1-2-17(6-9)13-16-11(7-20-13)12(18)19/h3-5,7,9H,1-2,6H2,(H,18,19).
What are the key properties of 2-[3-[(5-bromo-3-pyridinyl)oxy]pyrrolidin-1-yl]-1,3-oxazole-4-carboxylic acid?
2-[3-[(5-bromo-3-pyridinyl)oxy]pyrrolidin-1-yl]-1,3-oxazole-4-carboxylic acid has a molecular weight of 354.16 g/mol, XLogP of 2.19, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(5-bromo-3-pyridinyl)oxy]pyrrolidin-1-yl]-1,3-oxazole-4-carboxylic acid is sourced from PubChem (CID 166258912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).