3-amino-2-[3-bromo-4-(oxolan-3-yl)phenyl]propanoic acid

C13H16BrNO3 — CID 117499250

IUPAC3-amino-2-[3-bromo-4-(oxolan-3-yl)phenyl]propanoic acid
SMILESNCC(C(=O)O)c1ccc(C2CCOC2)c(Br)c1
InChIInChI=1S/C13H16BrNO3/c14-12-5-8(11(6-15)13(16)17)1-2-10(12)9-3-4-18-7-9/h1-2,5,9,11H,3-4,6-7,15H2,(H,16,17)
InChIKeyAVYMWOFLLLNXDL-UHFFFAOYSA-N
MW314.18 g/mol
LogP2.08
Rot. Bonds4

About 3-amino-2-[3-bromo-4-(oxolan-3-yl)phenyl]propanoic acid

3-amino-2-[3-bromo-4-(oxolan-3-yl)phenyl]propanoic acid (PubChem CID 117499250) has the molecular formula C13H16BrNO3 and a molecular weight of 314.18 g/mol. Its IUPAC name is 3-amino-2-[3-bromo-4-(oxolan-3-yl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-amino-2-[3-bromo-4-(oxolan-3-yl)phenyl]propanoic acid
PubChem CID117499250
Molecular FormulaC13H16BrNO3
Molecular Weight314.18 g/mol
Exact Mass313.03
IUPAC Name3-amino-2-[3-bromo-4-(oxolan-3-yl)phenyl]propanoic acid
SMILESNCC(C(=O)O)c1ccc(C2CCOC2)c(Br)c1
InChIInChI=1S/C13H16BrNO3/c14-12-5-8(11(6-15)13(16)17)1-2-10(12)9-3-4-18-7-9/h1-2,5,9,11H,3-4,6-7,15H2,(H,16,17)
InChIKeyAVYMWOFLLLNXDL-UHFFFAOYSA-N
XLogP2.08
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.18
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-1-[3-bromo-4-(oxolan-3-yl)phenyl]ethanol
CID 117460859
3-amino-2-[3-chloro-4-(oxan-4-yl)phenyl]propanoic acid
CID 117456082
3-amino-2-[3-(oxan-4-yl)phenyl]propanoic acid
CID 117376394
3-[3-bromo-4-(oxolan-3-yl)phenyl]propanoic acid
CID 117481669
2-[3-bromo-4-(oxolan-3-yl)phenyl]-2-oxoacetic acid
CID 117481512
2-[3-(oxolan-3-yl)phenyl]butanoic acid
CID 171058887
3-amino-2-[3-methoxy-4-(oxan-4-yloxy)phenyl]propanoic acid
CID 117475989
3-amino-2-(3-cyclopentyl-4-methoxyphenyl)propanoic acid
CID 117412953
3-amino-2-[4-(oxetan-3-ylsulfanyl)phenyl]propanoic acid
CID 117386445
3-amino-2-(6-bromo-2,3-dihydro-1,4-benzodioxin-5-yl)propanoic acid
CID 117486105
2-amino-2-[3-bromo-4-(1-methylazetidin-3-yl)phenyl]acetic acid
CID 117481892
3-amino-N-(oxolan-3-yl)-2-phenylpropanamide
CID 80717092

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-[3-bromo-4-(oxolan-3-yl)phenyl]propanoic acid?
The IUPAC name of 3-amino-2-[3-bromo-4-(oxolan-3-yl)phenyl]propanoic acid (CID 117499250) is 3-amino-2-[3-bromo-4-(oxolan-3-yl)phenyl]propanoic acid.
What is the SMILES notation for 3-amino-2-[3-bromo-4-(oxolan-3-yl)phenyl]propanoic acid?
The canonical SMILES for 3-amino-2-[3-bromo-4-(oxolan-3-yl)phenyl]propanoic acid is NCC(C(=O)O)c1ccc(C2CCOC2)c(Br)c1.
What is the InChIKey of 3-amino-2-[3-bromo-4-(oxolan-3-yl)phenyl]propanoic acid?
The InChIKey is AVYMWOFLLLNXDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO3/c14-12-5-8(11(6-15)13(16)17)1-2-10(12)9-3-4-18-7-9/h1-2,5,9,11H,3-4,6-7,15H2,(H,16,17).
What are the key properties of 3-amino-2-[3-bromo-4-(oxolan-3-yl)phenyl]propanoic acid?
3-amino-2-[3-bromo-4-(oxolan-3-yl)phenyl]propanoic acid has a molecular weight of 314.18 g/mol, XLogP of 2.08, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-[3-bromo-4-(oxolan-3-yl)phenyl]propanoic acid is sourced from PubChem (CID 117499250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).