3-[1-[2-[(4-fluorophenyl)methyl-methylamino]acetyl]piperidin-4-yl]propanoic acid

C18H25FN2O3 — CID 91839726

IUPAC3-[1-[2-[(4-fluorophenyl)methyl-methylamino]acetyl]piperidin-4-yl]propanoic acid
SMILESCN(CC(=O)N1CCC(CCC(=O)O)CC1)Cc1ccc(F)cc1
InChIInChI=1S/C18H25FN2O3/c1-20(12-15-2-5-16(19)6-3-15)13-17(22)21-10-8-14(9-11-21)4-7-18(23)24/h2-3,5-6,14H,4,7-13H2,1H3,(H,23,24)
InChIKeyUVVZCQXQTHTSIG-UHFFFAOYSA-N
MW336.41 g/mol
LogP2.36
Rot. Bonds7

About 3-[1-[2-[(4-fluorophenyl)methyl-methylamino]acetyl]piperidin-4-yl]propanoic acid

3-[1-[2-[(4-fluorophenyl)methyl-methylamino]acetyl]piperidin-4-yl]propanoic acid (PubChem CID 91839726) has the molecular formula C18H25FN2O3 and a molecular weight of 336.41 g/mol. Its IUPAC name is 3-[1-[2-[(4-fluorophenyl)methyl-methylamino]acetyl]piperidin-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[2-[(4-fluorophenyl)methyl-methylamino]acetyl]piperidin-4-yl]propanoic acid
PubChem CID91839726
Molecular FormulaC18H25FN2O3
Molecular Weight336.41 g/mol
Exact Mass336.18
IUPAC Name3-[1-[2-[(4-fluorophenyl)methyl-methylamino]acetyl]piperidin-4-yl]propanoic acid
SMILESCN(CC(=O)N1CCC(CCC(=O)O)CC1)Cc1ccc(F)cc1
InChIInChI=1S/C18H25FN2O3/c1-20(12-15-2-5-16(19)6-3-15)13-17(22)21-10-8-14(9-11-21)4-7-18(23)24/h2-3,5-6,14H,4,7-13H2,1H3,(H,23,24)
InChIKeyUVVZCQXQTHTSIG-UHFFFAOYSA-N
XLogP2.36
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[1-[2-[(4-fluorophenyl)methyl-methylamino]acetyl]piperidin-4-yl]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-[1-[2-[(4-fluorophenyl)methyl-methylamino]acetyl]piperidin-4-yl]propanoic acid?
The IUPAC name of 3-[1-[2-[(4-fluorophenyl)methyl-methylamino]acetyl]piperidin-4-yl]propanoic acid (CID 91839726) is 3-[1-[2-[(4-fluorophenyl)methyl-methylamino]acetyl]piperidin-4-yl]propanoic acid.
What is the SMILES notation for 3-[1-[2-[(4-fluorophenyl)methyl-methylamino]acetyl]piperidin-4-yl]propanoic acid?
The canonical SMILES for 3-[1-[2-[(4-fluorophenyl)methyl-methylamino]acetyl]piperidin-4-yl]propanoic acid is CN(CC(=O)N1CCC(CCC(=O)O)CC1)Cc1ccc(F)cc1.
What is the InChIKey of 3-[1-[2-[(4-fluorophenyl)methyl-methylamino]acetyl]piperidin-4-yl]propanoic acid?
The InChIKey is UVVZCQXQTHTSIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25FN2O3/c1-20(12-15-2-5-16(19)6-3-15)13-17(22)21-10-8-14(9-11-21)4-7-18(23)24/h2-3,5-6,14H,4,7-13H2,1H3,(H,23,24).
What are the key properties of 3-[1-[2-[(4-fluorophenyl)methyl-methylamino]acetyl]piperidin-4-yl]propanoic acid?
3-[1-[2-[(4-fluorophenyl)methyl-methylamino]acetyl]piperidin-4-yl]propanoic acid has a molecular weight of 336.41 g/mol, XLogP of 2.36, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-[(4-fluorophenyl)methyl-methylamino]acetyl]piperidin-4-yl]propanoic acid is sourced from PubChem (CID 91839726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).