4-amino-4-(3-fluoro-4-pyrrolidin-1-ylphenyl)butanoic acid

C14H19FN2O2 — CID 117419844

IUPAC4-amino-4-(3-fluoro-4-pyrrolidin-1-ylphenyl)butanoic acid
SMILESNC(CCC(=O)O)c1ccc(N2CCCC2)c(F)c1
InChIInChI=1S/C14H19FN2O2/c15-11-9-10(12(16)4-6-14(18)19)3-5-13(11)17-7-1-2-8-17/h3,5,9,12H,1-2,4,6-8,16H2,(H,18,19)
InChIKeyYYNCCCUERWJBKB-UHFFFAOYSA-N
MW266.32 g/mol
LogP2.29
Rot. Bonds5

About 4-amino-4-(3-fluoro-4-pyrrolidin-1-ylphenyl)butanoic acid

4-amino-4-(3-fluoro-4-pyrrolidin-1-ylphenyl)butanoic acid (PubChem CID 117419844) has the molecular formula C14H19FN2O2 and a molecular weight of 266.32 g/mol. Its IUPAC name is 4-amino-4-(3-fluoro-4-pyrrolidin-1-ylphenyl)butanoic acid.

Molecular Properties

Compound Name4-amino-4-(3-fluoro-4-pyrrolidin-1-ylphenyl)butanoic acid
PubChem CID117419844
Molecular FormulaC14H19FN2O2
Molecular Weight266.32 g/mol
Exact Mass266.14
IUPAC Name4-amino-4-(3-fluoro-4-pyrrolidin-1-ylphenyl)butanoic acid
SMILESNC(CCC(=O)O)c1ccc(N2CCCC2)c(F)c1
InChIInChI=1S/C14H19FN2O2/c15-11-9-10(12(16)4-6-14(18)19)3-5-13(11)17-7-1-2-8-17/h3,5,9,12H,1-2,4,6-8,16H2,(H,18,19)
InChIKeyYYNCCCUERWJBKB-UHFFFAOYSA-N
XLogP2.29
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.32
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-amino-4-(3-fluoro-4-pyrrolidin-1-ylphenyl)butanoic acid?
The IUPAC name of 4-amino-4-(3-fluoro-4-pyrrolidin-1-ylphenyl)butanoic acid (CID 117419844) is 4-amino-4-(3-fluoro-4-pyrrolidin-1-ylphenyl)butanoic acid.
What is the SMILES notation for 4-amino-4-(3-fluoro-4-pyrrolidin-1-ylphenyl)butanoic acid?
The canonical SMILES for 4-amino-4-(3-fluoro-4-pyrrolidin-1-ylphenyl)butanoic acid is NC(CCC(=O)O)c1ccc(N2CCCC2)c(F)c1.
What is the InChIKey of 4-amino-4-(3-fluoro-4-pyrrolidin-1-ylphenyl)butanoic acid?
The InChIKey is YYNCCCUERWJBKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN2O2/c15-11-9-10(12(16)4-6-14(18)19)3-5-13(11)17-7-1-2-8-17/h3,5,9,12H,1-2,4,6-8,16H2,(H,18,19).
What are the key properties of 4-amino-4-(3-fluoro-4-pyrrolidin-1-ylphenyl)butanoic acid?
4-amino-4-(3-fluoro-4-pyrrolidin-1-ylphenyl)butanoic acid has a molecular weight of 266.32 g/mol, XLogP of 2.29, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-4-(3-fluoro-4-pyrrolidin-1-ylphenyl)butanoic acid is sourced from PubChem (CID 117419844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).