3-[[(4-fluorophenyl)-methylcarbamoyl]-(oxan-4-yl)amino]propanoic acid

C16H21FN2O4 — CID 154741948

IUPAC3-[[(4-fluorophenyl)-methylcarbamoyl]-(oxan-4-yl)amino]propanoic acid
SMILESCN(C(=O)N(CCC(=O)O)C1CCOCC1)c1ccc(F)cc1
InChIInChI=1S/C16H21FN2O4/c1-18(13-4-2-12(17)3-5-13)16(22)19(9-6-15(20)21)14-7-10-23-11-8-14/h2-5,14H,6-11H2,1H3,(H,20,21)
InChIKeyWFNQZBPQAIRMCH-UHFFFAOYSA-N
MW324.35 g/mol
LogP2.34
Rot. Bonds5

About 3-[[(4-fluorophenyl)-methylcarbamoyl]-(oxan-4-yl)amino]propanoic acid

3-[[(4-fluorophenyl)-methylcarbamoyl]-(oxan-4-yl)amino]propanoic acid (PubChem CID 154741948) has the molecular formula C16H21FN2O4 and a molecular weight of 324.35 g/mol. Its IUPAC name is 3-[[(4-fluorophenyl)-methylcarbamoyl]-(oxan-4-yl)amino]propanoic acid.

Molecular Properties

Compound Name3-[[(4-fluorophenyl)-methylcarbamoyl]-(oxan-4-yl)amino]propanoic acid
PubChem CID154741948
Molecular FormulaC16H21FN2O4
Molecular Weight324.35 g/mol
Exact Mass324.15
IUPAC Name3-[[(4-fluorophenyl)-methylcarbamoyl]-(oxan-4-yl)amino]propanoic acid
SMILESCN(C(=O)N(CCC(=O)O)C1CCOCC1)c1ccc(F)cc1
InChIInChI=1S/C16H21FN2O4/c1-18(13-4-2-12(17)3-5-13)16(22)19(9-6-15(20)21)14-7-10-23-11-8-14/h2-5,14H,6-11H2,1H3,(H,20,21)
InChIKeyWFNQZBPQAIRMCH-UHFFFAOYSA-N
XLogP2.34
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.35
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[[(4-fluorophenyl)-methylcarbamoyl]-(oxan-4-yl)amino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[(4-fluorophenyl)-methylcarbamoyl]-(oxan-4-yl)amino]propanoic acid?
The IUPAC name of 3-[[(4-fluorophenyl)-methylcarbamoyl]-(oxan-4-yl)amino]propanoic acid (CID 154741948) is 3-[[(4-fluorophenyl)-methylcarbamoyl]-(oxan-4-yl)amino]propanoic acid.
What is the SMILES notation for 3-[[(4-fluorophenyl)-methylcarbamoyl]-(oxan-4-yl)amino]propanoic acid?
The canonical SMILES for 3-[[(4-fluorophenyl)-methylcarbamoyl]-(oxan-4-yl)amino]propanoic acid is CN(C(=O)N(CCC(=O)O)C1CCOCC1)c1ccc(F)cc1.
What is the InChIKey of 3-[[(4-fluorophenyl)-methylcarbamoyl]-(oxan-4-yl)amino]propanoic acid?
The InChIKey is WFNQZBPQAIRMCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN2O4/c1-18(13-4-2-12(17)3-5-13)16(22)19(9-6-15(20)21)14-7-10-23-11-8-14/h2-5,14H,6-11H2,1H3,(H,20,21).
What are the key properties of 3-[[(4-fluorophenyl)-methylcarbamoyl]-(oxan-4-yl)amino]propanoic acid?
3-[[(4-fluorophenyl)-methylcarbamoyl]-(oxan-4-yl)amino]propanoic acid has a molecular weight of 324.35 g/mol, XLogP of 2.34, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(4-fluorophenyl)-methylcarbamoyl]-(oxan-4-yl)amino]propanoic acid is sourced from PubChem (CID 154741948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).