3-amino-3-[3-(oxan-4-yloxy)phenyl]propanoic acid

C14H19NO4 — CID 117417180

IUPAC3-amino-3-[3-(oxan-4-yloxy)phenyl]propanoic acid
SMILESNC(CC(=O)O)c1cccc(OC2CCOCC2)c1
InChIInChI=1S/C14H19NO4/c15-13(9-14(16)17)10-2-1-3-12(8-10)19-11-4-6-18-7-5-11/h1-3,8,11,13H,4-7,9,15H2,(H,16,17)
InChIKeyKXYOVIKZHDKKLY-UHFFFAOYSA-N
MW265.31 g/mol
LogP1.72
Rot. Bonds5

About 3-amino-3-[3-(oxan-4-yloxy)phenyl]propanoic acid

3-amino-3-[3-(oxan-4-yloxy)phenyl]propanoic acid (PubChem CID 117417180) has the molecular formula C14H19NO4 and a molecular weight of 265.31 g/mol. Its IUPAC name is 3-amino-3-[3-(oxan-4-yloxy)phenyl]propanoic acid.

Molecular Properties

Compound Name3-amino-3-[3-(oxan-4-yloxy)phenyl]propanoic acid
PubChem CID117417180
Molecular FormulaC14H19NO4
Molecular Weight265.31 g/mol
Exact Mass265.13
IUPAC Name3-amino-3-[3-(oxan-4-yloxy)phenyl]propanoic acid
SMILESNC(CC(=O)O)c1cccc(OC2CCOCC2)c1
InChIInChI=1S/C14H19NO4/c15-13(9-14(16)17)10-2-1-3-12(8-10)19-11-4-6-18-7-5-11/h1-3,8,11,13H,4-7,9,15H2,(H,16,17)
InChIKeyKXYOVIKZHDKKLY-UHFFFAOYSA-N
XLogP1.72
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-amino-4-[3-(oxan-4-yloxy)phenyl]butanoic acid
CID 117447899
2-[3-(oxan-4-yloxy)phenyl]propanoic acid
CID 115005001
3-amino-3-[3-methoxy-4-(oxan-4-yloxy)phenyl]propanoic acid
CID 117476009
(1R)-1-[3-(oxan-4-yloxy)phenyl]ethanol
CID 78955112
1-[3-(oxan-4-yloxy)phenyl]ethanol
CID 63935830
4-(3-propan-2-ylphenoxy)oxane
CID 126724587
(2S)-2-amino-2-(3-cyclopropyloxyphenyl)ethanol
CID 129319999
3-(oxan-4-yloxy)benzoic acid
CID 23149060
4-amino-4-[4-(oxan-4-yloxy)phenyl]butanoic acid
CID 117447904
(3R)-3-amino-3-(4-cyclopentyloxyphenyl)propanoic acid
CID 1382002
2-(methylamino)-1-[3-(oxan-4-yloxy)phenyl]ethanol
CID 115005110
3-amino-3-[3-(trifluoromethoxy)phenyl]propanoic acid
CID 53441902

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-[3-(oxan-4-yloxy)phenyl]propanoic acid?
The IUPAC name of 3-amino-3-[3-(oxan-4-yloxy)phenyl]propanoic acid (CID 117417180) is 3-amino-3-[3-(oxan-4-yloxy)phenyl]propanoic acid.
What is the SMILES notation for 3-amino-3-[3-(oxan-4-yloxy)phenyl]propanoic acid?
The canonical SMILES for 3-amino-3-[3-(oxan-4-yloxy)phenyl]propanoic acid is NC(CC(=O)O)c1cccc(OC2CCOCC2)c1.
What is the InChIKey of 3-amino-3-[3-(oxan-4-yloxy)phenyl]propanoic acid?
The InChIKey is KXYOVIKZHDKKLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4/c15-13(9-14(16)17)10-2-1-3-12(8-10)19-11-4-6-18-7-5-11/h1-3,8,11,13H,4-7,9,15H2,(H,16,17).
What are the key properties of 3-amino-3-[3-(oxan-4-yloxy)phenyl]propanoic acid?
3-amino-3-[3-(oxan-4-yloxy)phenyl]propanoic acid has a molecular weight of 265.31 g/mol, XLogP of 1.72, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-[3-(oxan-4-yloxy)phenyl]propanoic acid is sourced from PubChem (CID 117417180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).