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

C14H19NO3 — CID 117376430

IUPAC4-amino-4-[2-(oxolan-3-yl)phenyl]butanoic acid
SMILESNC(CCC(=O)O)c1ccccc1C1CCOC1
InChIInChI=1S/C14H19NO3/c15-13(5-6-14(16)17)12-4-2-1-3-11(12)10-7-8-18-9-10/h1-4,10,13H,5-9,15H2,(H,16,17)
InChIKeyANWGFSSRPRERKZ-UHFFFAOYSA-N
MW249.31 g/mol
LogP2.06
Rot. Bonds5

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

4-amino-4-[2-(oxolan-3-yl)phenyl]butanoic acid (PubChem CID 117376430) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is 4-amino-4-[2-(oxolan-3-yl)phenyl]butanoic acid.

Molecular Properties

Compound Name4-amino-4-[2-(oxolan-3-yl)phenyl]butanoic acid
PubChem CID117376430
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name4-amino-4-[2-(oxolan-3-yl)phenyl]butanoic acid
SMILESNC(CCC(=O)O)c1ccccc1C1CCOC1
InChIInChI=1S/C14H19NO3/c15-13(5-6-14(16)17)12-4-2-1-3-11(12)10-7-8-18-9-10/h1-4,10,13H,5-9,15H2,(H,16,17)
InChIKeyANWGFSSRPRERKZ-UHFFFAOYSA-N
XLogP2.06
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-amino-4-[2-(oxolan-3-yl)phenyl]butanoic acid?
The IUPAC name of 4-amino-4-[2-(oxolan-3-yl)phenyl]butanoic acid (CID 117376430) is 4-amino-4-[2-(oxolan-3-yl)phenyl]butanoic acid.
What is the SMILES notation for 4-amino-4-[2-(oxolan-3-yl)phenyl]butanoic acid?
The canonical SMILES for 4-amino-4-[2-(oxolan-3-yl)phenyl]butanoic acid is NC(CCC(=O)O)c1ccccc1C1CCOC1.
What is the InChIKey of 4-amino-4-[2-(oxolan-3-yl)phenyl]butanoic acid?
The InChIKey is ANWGFSSRPRERKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c15-13(5-6-14(16)17)12-4-2-1-3-11(12)10-7-8-18-9-10/h1-4,10,13H,5-9,15H2,(H,16,17).
What are the key properties of 4-amino-4-[2-(oxolan-3-yl)phenyl]butanoic acid?
4-amino-4-[2-(oxolan-3-yl)phenyl]butanoic acid has a molecular weight of 249.31 g/mol, XLogP of 2.06, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-4-[2-(oxolan-3-yl)phenyl]butanoic acid is sourced from PubChem (CID 117376430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).