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

C13H17FN2O2 — CID 117383823

IUPAC3-amino-3-(3-fluoro-4-pyrrolidin-1-ylphenyl)propanoic acid
SMILESNC(CC(=O)O)c1ccc(N2CCCC2)c(F)c1
InChIInChI=1S/C13H17FN2O2/c14-10-7-9(11(15)8-13(17)18)3-4-12(10)16-5-1-2-6-16/h3-4,7,11H,1-2,5-6,8,15H2,(H,17,18)
InChIKeyNZPIOBQHORRXMX-UHFFFAOYSA-N
MW252.29 g/mol
LogP1.90
Rot. Bonds4

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

3-amino-3-(3-fluoro-4-pyrrolidin-1-ylphenyl)propanoic acid (PubChem CID 117383823) has the molecular formula C13H17FN2O2 and a molecular weight of 252.29 g/mol. Its IUPAC name is 3-amino-3-(3-fluoro-4-pyrrolidin-1-ylphenyl)propanoic acid.

Molecular Properties

Compound Name3-amino-3-(3-fluoro-4-pyrrolidin-1-ylphenyl)propanoic acid
PubChem CID117383823
Molecular FormulaC13H17FN2O2
Molecular Weight252.29 g/mol
Exact Mass252.13
IUPAC Name3-amino-3-(3-fluoro-4-pyrrolidin-1-ylphenyl)propanoic acid
SMILESNC(CC(=O)O)c1ccc(N2CCCC2)c(F)c1
InChIInChI=1S/C13H17FN2O2/c14-10-7-9(11(15)8-13(17)18)3-4-12(10)16-5-1-2-6-16/h3-4,7,11H,1-2,5-6,8,15H2,(H,17,18)
InChIKeyNZPIOBQHORRXMX-UHFFFAOYSA-N
XLogP1.90
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.29
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-amino-3-(3-fluoro-4-pyrrolidin-1-ylphenyl)propanoic acid?
The IUPAC name of 3-amino-3-(3-fluoro-4-pyrrolidin-1-ylphenyl)propanoic acid (CID 117383823) is 3-amino-3-(3-fluoro-4-pyrrolidin-1-ylphenyl)propanoic acid.
What is the SMILES notation for 3-amino-3-(3-fluoro-4-pyrrolidin-1-ylphenyl)propanoic acid?
The canonical SMILES for 3-amino-3-(3-fluoro-4-pyrrolidin-1-ylphenyl)propanoic acid is NC(CC(=O)O)c1ccc(N2CCCC2)c(F)c1.
What is the InChIKey of 3-amino-3-(3-fluoro-4-pyrrolidin-1-ylphenyl)propanoic acid?
The InChIKey is NZPIOBQHORRXMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O2/c14-10-7-9(11(15)8-13(17)18)3-4-12(10)16-5-1-2-6-16/h3-4,7,11H,1-2,5-6,8,15H2,(H,17,18).
What are the key properties of 3-amino-3-(3-fluoro-4-pyrrolidin-1-ylphenyl)propanoic acid?
3-amino-3-(3-fluoro-4-pyrrolidin-1-ylphenyl)propanoic acid has a molecular weight of 252.29 g/mol, XLogP of 1.90, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-(3-fluoro-4-pyrrolidin-1-ylphenyl)propanoic acid is sourced from PubChem (CID 117383823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).