3-[1-[1-(4-chloroanilino)-1-oxopropan-2-yl]piperidin-3-yl]propanoic acid

C17H23ClN2O3 — CID 122101314

IUPAC3-[1-[1-(4-chloroanilino)-1-oxopropan-2-yl]piperidin-3-yl]propanoic acid
SMILESCC(C(=O)Nc1ccc(Cl)cc1)N1CCCC(CCC(=O)O)C1
InChIInChI=1S/C17H23ClN2O3/c1-12(17(23)19-15-7-5-14(18)6-8-15)20-10-2-3-13(11-20)4-9-16(21)22/h5-8,12-13H,2-4,9-11H2,1H3,(H,19,23)(H,21,22)
InChIKeyPKJGDNSVPWFYQL-UHFFFAOYSA-N
MW338.83 g/mol
LogP3.24
Rot. Bonds6

About 3-[1-[1-(4-chloroanilino)-1-oxopropan-2-yl]piperidin-3-yl]propanoic acid

3-[1-[1-(4-chloroanilino)-1-oxopropan-2-yl]piperidin-3-yl]propanoic acid (PubChem CID 122101314) has the molecular formula C17H23ClN2O3 and a molecular weight of 338.83 g/mol. Its IUPAC name is 3-[1-[1-(4-chloroanilino)-1-oxopropan-2-yl]piperidin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[1-(4-chloroanilino)-1-oxopropan-2-yl]piperidin-3-yl]propanoic acid
PubChem CID122101314
Molecular FormulaC17H23ClN2O3
Molecular Weight338.83 g/mol
Exact Mass338.14
IUPAC Name3-[1-[1-(4-chloroanilino)-1-oxopropan-2-yl]piperidin-3-yl]propanoic acid
SMILESCC(C(=O)Nc1ccc(Cl)cc1)N1CCCC(CCC(=O)O)C1
InChIInChI=1S/C17H23ClN2O3/c1-12(17(23)19-15-7-5-14(18)6-8-15)20-10-2-3-13(11-20)4-9-16(21)22/h5-8,12-13H,2-4,9-11H2,1H3,(H,19,23)(H,21,22)
InChIKeyPKJGDNSVPWFYQL-UHFFFAOYSA-N
XLogP3.24
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.83
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[1-[1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl]piperidin-3-yl]propanoic acid
CID 122101242
N-(4-chlorophenyl)-2-(3-methylpiperidin-1-yl)propanamide
CID 4824476
3-[1-[1-(3-methylsulfanylanilino)-1-oxopropan-2-yl]piperidin-3-yl]propanoic acid
CID 122101195
3-[1-[1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl]piperidin-3-yl]propanoic acid
CID 122101313
N-(4-chlorophenyl)-2-[(3R)-3-hydroxypyrrolidin-1-yl]propanamide
CID 111332533
3-[1-[2-(4-fluoroanilino)-2-oxo-1-phenylethyl]piperidin-3-yl]propanoic acid
CID 122100950
(2R)-N-[4-(difluoromethoxy)phenyl]-2-[(3S)-3-(2-hydroxyethyl)piperidin-1-yl]propanamide
CID 98761137
N-[4-(aminomethyl)phenyl]-2-[3-(hydroxymethyl)piperidin-1-yl]propanamide
CID 43590166
(2R)-N-(4-chlorophenyl)-2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propanamide
CID 98319058
1-[1-(3-chloroanilino)-1-oxopropan-2-yl]-N-phenylpiperidine-3-carboxamide
CID 17498457
3-[(3R)-1-[(2R)-2-(4-chlorophenoxy)propanoyl]piperidin-3-yl]propanoic acid
CID 129415000
(3R)-N-(4-chlorophenyl)-3-[3-oxo-3-[[(1S)-1-phenylethyl]amino]propyl]piperidine-1-carboxamide
CID 95094139

Frequently Asked Questions

What is the IUPAC name of 3-[1-[1-(4-chloroanilino)-1-oxopropan-2-yl]piperidin-3-yl]propanoic acid?
The IUPAC name of 3-[1-[1-(4-chloroanilino)-1-oxopropan-2-yl]piperidin-3-yl]propanoic acid (CID 122101314) is 3-[1-[1-(4-chloroanilino)-1-oxopropan-2-yl]piperidin-3-yl]propanoic acid.
What is the SMILES notation for 3-[1-[1-(4-chloroanilino)-1-oxopropan-2-yl]piperidin-3-yl]propanoic acid?
The canonical SMILES for 3-[1-[1-(4-chloroanilino)-1-oxopropan-2-yl]piperidin-3-yl]propanoic acid is CC(C(=O)Nc1ccc(Cl)cc1)N1CCCC(CCC(=O)O)C1.
What is the InChIKey of 3-[1-[1-(4-chloroanilino)-1-oxopropan-2-yl]piperidin-3-yl]propanoic acid?
The InChIKey is PKJGDNSVPWFYQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClN2O3/c1-12(17(23)19-15-7-5-14(18)6-8-15)20-10-2-3-13(11-20)4-9-16(21)22/h5-8,12-13H,2-4,9-11H2,1H3,(H,19,23)(H,21,22).
What are the key properties of 3-[1-[1-(4-chloroanilino)-1-oxopropan-2-yl]piperidin-3-yl]propanoic acid?
3-[1-[1-(4-chloroanilino)-1-oxopropan-2-yl]piperidin-3-yl]propanoic acid has a molecular weight of 338.83 g/mol, XLogP of 3.24, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[1-(4-chloroanilino)-1-oxopropan-2-yl]piperidin-3-yl]propanoic acid is sourced from PubChem (CID 122101314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).