2-[3-(1-methylpiperidin-3-yl)-2H-1,2-benzoxazol-3-yl]acetic acid;hydrobromide

C15H21BrN2O3 — CID 70471923

IUPAC2-[3-(1-methylpiperidin-3-yl)-2H-1,2-benzoxazol-3-yl]acetic acid;hydrobromide
SMILESBr.CN1CCCC(C2(CC(=O)O)NOc3ccccc32)C1
InChIInChI=1S/C15H20N2O3.BrH/c1-17-8-4-5-11(10-17)15(9-14(18)19)12-6-2-3-7-13(12)20-16-15;/h2-3,6-7,11,16H,4-5,8-10H2,1H3,(H,18,19);1H
InChIKeyXWTYSWCOYFSXEF-UHFFFAOYSA-N
MW357.25 g/mol
LogP2.17
Rot. Bonds3

About 2-[3-(1-methylpiperidin-3-yl)-2H-1,2-benzoxazol-3-yl]acetic acid;hydrobromide

2-[3-(1-methylpiperidin-3-yl)-2H-1,2-benzoxazol-3-yl]acetic acid;hydrobromide (PubChem CID 70471923) has the molecular formula C15H21BrN2O3 and a molecular weight of 357.25 g/mol. Its IUPAC name is 2-[3-(1-methylpiperidin-3-yl)-2H-1,2-benzoxazol-3-yl]acetic acid;hydrobromide.

Molecular Properties

Compound Name2-[3-(1-methylpiperidin-3-yl)-2H-1,2-benzoxazol-3-yl]acetic acid;hydrobromide
PubChem CID70471923
Molecular FormulaC15H21BrN2O3
Molecular Weight357.25 g/mol
Exact Mass356.07
IUPAC Name2-[3-(1-methylpiperidin-3-yl)-2H-1,2-benzoxazol-3-yl]acetic acid;hydrobromide
SMILESBr.CN1CCCC(C2(CC(=O)O)NOc3ccccc32)C1
InChIInChI=1S/C15H20N2O3.BrH/c1-17-8-4-5-11(10-17)15(9-14(18)19)12-6-2-3-7-13(12)20-16-15;/h2-3,6-7,11,16H,4-5,8-10H2,1H3,(H,18,19);1H
InChIKeyXWTYSWCOYFSXEF-UHFFFAOYSA-N
XLogP2.17
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.25
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(1-methylpiperidin-3-yl)-2H-1,2-benzoxazol-3-yl]acetic acid;hydrobromide?
The IUPAC name of 2-[3-(1-methylpiperidin-3-yl)-2H-1,2-benzoxazol-3-yl]acetic acid;hydrobromide (CID 70471923) is 2-[3-(1-methylpiperidin-3-yl)-2H-1,2-benzoxazol-3-yl]acetic acid;hydrobromide.
What is the SMILES notation for 2-[3-(1-methylpiperidin-3-yl)-2H-1,2-benzoxazol-3-yl]acetic acid;hydrobromide?
The canonical SMILES for 2-[3-(1-methylpiperidin-3-yl)-2H-1,2-benzoxazol-3-yl]acetic acid;hydrobromide is Br.CN1CCCC(C2(CC(=O)O)NOc3ccccc32)C1.
What is the InChIKey of 2-[3-(1-methylpiperidin-3-yl)-2H-1,2-benzoxazol-3-yl]acetic acid;hydrobromide?
The InChIKey is XWTYSWCOYFSXEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3.BrH/c1-17-8-4-5-11(10-17)15(9-14(18)19)12-6-2-3-7-13(12)20-16-15;/h2-3,6-7,11,16H,4-5,8-10H2,1H3,(H,18,19);1H.
What are the key properties of 2-[3-(1-methylpiperidin-3-yl)-2H-1,2-benzoxazol-3-yl]acetic acid;hydrobromide?
2-[3-(1-methylpiperidin-3-yl)-2H-1,2-benzoxazol-3-yl]acetic acid;hydrobromide has a molecular weight of 357.25 g/mol, XLogP of 2.17, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1-methylpiperidin-3-yl)-2H-1,2-benzoxazol-3-yl]acetic acid;hydrobromide is sourced from PubChem (CID 70471923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).