4-amino-4-[3-fluoro-4-(morpholin-4-ylmethyl)phenyl]butanoic acid

C15H21FN2O3 — CID 117477615

IUPAC4-amino-4-[3-fluoro-4-(morpholin-4-ylmethyl)phenyl]butanoic acid
SMILESNC(CCC(=O)O)c1ccc(CN2CCOCC2)c(F)c1
InChIInChI=1S/C15H21FN2O3/c16-13-9-11(14(17)3-4-15(19)20)1-2-12(13)10-18-5-7-21-8-6-18/h1-2,9,14H,3-8,10,17H2,(H,19,20)
InChIKeyDJLXSPJVIVSXMZ-UHFFFAOYSA-N
MW296.34 g/mol
LogP1.52
Rot. Bonds6

About 4-amino-4-[3-fluoro-4-(morpholin-4-ylmethyl)phenyl]butanoic acid

4-amino-4-[3-fluoro-4-(morpholin-4-ylmethyl)phenyl]butanoic acid (PubChem CID 117477615) has the molecular formula C15H21FN2O3 and a molecular weight of 296.34 g/mol. Its IUPAC name is 4-amino-4-[3-fluoro-4-(morpholin-4-ylmethyl)phenyl]butanoic acid.

Molecular Properties

Compound Name4-amino-4-[3-fluoro-4-(morpholin-4-ylmethyl)phenyl]butanoic acid
PubChem CID117477615
Molecular FormulaC15H21FN2O3
Molecular Weight296.34 g/mol
Exact Mass296.15
IUPAC Name4-amino-4-[3-fluoro-4-(morpholin-4-ylmethyl)phenyl]butanoic acid
SMILESNC(CCC(=O)O)c1ccc(CN2CCOCC2)c(F)c1
InChIInChI=1S/C15H21FN2O3/c16-13-9-11(14(17)3-4-15(19)20)1-2-12(13)10-18-5-7-21-8-6-18/h1-2,9,14H,3-8,10,17H2,(H,19,20)
InChIKeyDJLXSPJVIVSXMZ-UHFFFAOYSA-N
XLogP1.52
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.34
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-amino-4-[3-fluoro-4-(morpholin-4-ylmethyl)phenyl]butanoic acid?
The IUPAC name of 4-amino-4-[3-fluoro-4-(morpholin-4-ylmethyl)phenyl]butanoic acid (CID 117477615) is 4-amino-4-[3-fluoro-4-(morpholin-4-ylmethyl)phenyl]butanoic acid.
What is the SMILES notation for 4-amino-4-[3-fluoro-4-(morpholin-4-ylmethyl)phenyl]butanoic acid?
The canonical SMILES for 4-amino-4-[3-fluoro-4-(morpholin-4-ylmethyl)phenyl]butanoic acid is NC(CCC(=O)O)c1ccc(CN2CCOCC2)c(F)c1.
What is the InChIKey of 4-amino-4-[3-fluoro-4-(morpholin-4-ylmethyl)phenyl]butanoic acid?
The InChIKey is DJLXSPJVIVSXMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN2O3/c16-13-9-11(14(17)3-4-15(19)20)1-2-12(13)10-18-5-7-21-8-6-18/h1-2,9,14H,3-8,10,17H2,(H,19,20).
What are the key properties of 4-amino-4-[3-fluoro-4-(morpholin-4-ylmethyl)phenyl]butanoic acid?
4-amino-4-[3-fluoro-4-(morpholin-4-ylmethyl)phenyl]butanoic acid has a molecular weight of 296.34 g/mol, XLogP of 1.52, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-4-[3-fluoro-4-(morpholin-4-ylmethyl)phenyl]butanoic acid is sourced from PubChem (CID 117477615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).