3-[[4-[(4-chlorophenyl)methyl]-4-fluoropiperidine-1-carbonyl]amino]propanoic acid

C16H20ClFN2O3 — CID 122018821

IUPAC3-[[4-[(4-chlorophenyl)methyl]-4-fluoropiperidine-1-carbonyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)N1CCC(F)(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C16H20ClFN2O3/c17-13-3-1-12(2-4-13)11-16(18)6-9-20(10-7-16)15(23)19-8-5-14(21)22/h1-4H,5-11H2,(H,19,23)(H,21,22)
InChIKeyDCTBUFKKOXOHRN-UHFFFAOYSA-N
MW342.80 g/mol
LogP2.87
Rot. Bonds5

About 3-[[4-[(4-chlorophenyl)methyl]-4-fluoropiperidine-1-carbonyl]amino]propanoic acid

3-[[4-[(4-chlorophenyl)methyl]-4-fluoropiperidine-1-carbonyl]amino]propanoic acid (PubChem CID 122018821) has the molecular formula C16H20ClFN2O3 and a molecular weight of 342.80 g/mol. Its IUPAC name is 3-[[4-[(4-chlorophenyl)methyl]-4-fluoropiperidine-1-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[(4-chlorophenyl)methyl]-4-fluoropiperidine-1-carbonyl]amino]propanoic acid
PubChem CID122018821
Molecular FormulaC16H20ClFN2O3
Molecular Weight342.80 g/mol
Exact Mass342.11
IUPAC Name3-[[4-[(4-chlorophenyl)methyl]-4-fluoropiperidine-1-carbonyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)N1CCC(F)(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C16H20ClFN2O3/c17-13-3-1-12(2-4-13)11-16(18)6-9-20(10-7-16)15(23)19-8-5-14(21)22/h1-4H,5-11H2,(H,19,23)(H,21,22)
InChIKeyDCTBUFKKOXOHRN-UHFFFAOYSA-N
XLogP2.87
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.80
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 3-[[4-[(4-chlorophenyl)methyl]-4-fluoropiperidine-1-carbonyl]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

Related Compounds

3-[[1-[(4-chlorophenyl)methyl]cyclobutyl]carbamoylamino]propanoic acid
CID 122018940
3-[[3-fluoro-3-(2-methylphenyl)pyrrolidine-1-carbonyl]amino]propanoic acid
CID 122018227
3-[4-[(1-fluorocyclopropyl)methyl]phenyl]propanoic acid
CID 84725016
4-[2-[(4,4-difluoropiperidine-1-carbonyl)amino]ethyl]benzoic acid
CID 166240238
3-[[4-(2,6-dichlorophenyl)piperazine-1-carbonyl]amino]propanoic acid
CID 122017871
3-[[3-(hydroxymethyl)-3-phenylpiperidine-1-carbonyl]amino]propanoic acid
CID 122018216
3-[[4-(2-chloro-4-fluorophenyl)piperazine-1-carbonyl]amino]propanoic acid
CID 122018064
4-(4-chlorophenyl)-4-hydroxy-N-(4-phenylbutyl)piperidine-1-carboxamide
CID 144925800
3-[[4-[2-(4-methylphenyl)ethyl]piperidine-1-carbonyl]amino]propanoic acid
CID 122019443
4-[[4-(4-chlorophenyl)sulfonylpiperazine-1-carbonyl]amino]butanoic acid
CID 122021772
3-[[(3R,4S)-3-(4-chlorophenyl)-4-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]propanoic acid
CID 122018964
3-[[4-(3-bromophenyl)-4-methylpiperidine-1-carbonyl]amino]propanoic acid
CID 122018019

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(4-chlorophenyl)methyl]-4-fluoropiperidine-1-carbonyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[(4-chlorophenyl)methyl]-4-fluoropiperidine-1-carbonyl]amino]propanoic acid (CID 122018821) is 3-[[4-[(4-chlorophenyl)methyl]-4-fluoropiperidine-1-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[(4-chlorophenyl)methyl]-4-fluoropiperidine-1-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[(4-chlorophenyl)methyl]-4-fluoropiperidine-1-carbonyl]amino]propanoic acid is O=C(O)CCNC(=O)N1CCC(F)(Cc2ccc(Cl)cc2)CC1.
What is the InChIKey of 3-[[4-[(4-chlorophenyl)methyl]-4-fluoropiperidine-1-carbonyl]amino]propanoic acid?
The InChIKey is DCTBUFKKOXOHRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClFN2O3/c17-13-3-1-12(2-4-13)11-16(18)6-9-20(10-7-16)15(23)19-8-5-14(21)22/h1-4H,5-11H2,(H,19,23)(H,21,22).
What are the key properties of 3-[[4-[(4-chlorophenyl)methyl]-4-fluoropiperidine-1-carbonyl]amino]propanoic acid?
3-[[4-[(4-chlorophenyl)methyl]-4-fluoropiperidine-1-carbonyl]amino]propanoic acid has a molecular weight of 342.80 g/mol, XLogP of 2.87, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(4-chlorophenyl)methyl]-4-fluoropiperidine-1-carbonyl]amino]propanoic acid is sourced from PubChem (CID 122018821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).