1-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoyl]-6-methylpiperidine-3-carboxylic acid

C18H20ClN3O4 — CID 122114208

IUPAC1-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoyl]-6-methylpiperidine-3-carboxylic acid
SMILESCC1CCC(C(=O)O)CN1C(=O)CCc1nc(-c2ccc(Cl)cc2)no1
InChIInChI=1S/C18H20ClN3O4/c1-11-2-3-13(18(24)25)10-22(11)16(23)9-8-15-20-17(21-26-15)12-4-6-14(19)7-5-12/h4-7,11,13H,2-3,8-10H2,1H3,(H,24,25)
InChIKeyKCXXYTRAUAOKCF-UHFFFAOYSA-N
MW377.83 g/mol
LogP3.03
Rot. Bonds5

About 1-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoyl]-6-methylpiperidine-3-carboxylic acid

1-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoyl]-6-methylpiperidine-3-carboxylic acid (PubChem CID 122114208) has the molecular formula C18H20ClN3O4 and a molecular weight of 377.83 g/mol. Its IUPAC name is 1-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoyl]-6-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoyl]-6-methylpiperidine-3-carboxylic acid
PubChem CID122114208
Molecular FormulaC18H20ClN3O4
Molecular Weight377.83 g/mol
Exact Mass377.11
IUPAC Name1-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoyl]-6-methylpiperidine-3-carboxylic acid
SMILESCC1CCC(C(=O)O)CN1C(=O)CCc1nc(-c2ccc(Cl)cc2)no1
InChIInChI=1S/C18H20ClN3O4/c1-11-2-3-13(18(24)25)10-22(11)16(23)9-8-15-20-17(21-26-15)12-4-6-14(19)7-5-12/h4-7,11,13H,2-3,8-10H2,1H3,(H,24,25)
InChIKeyKCXXYTRAUAOKCF-UHFFFAOYSA-N
XLogP3.03
TPSA96.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.83
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoyl]-6-methylpiperidine-3-carboxylic acid with MolForge

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Related Compounds

6-methyl-1-[3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]piperidine-3-carboxylic acid
CID 122114141
1-[3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]propanoyl]-6-methylpiperidine-3-carboxylic acid
CID 122113304
3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-(3,5-dimethylpiperidin-1-yl)propan-1-one
CID 51218802
3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-(3-methylpiperidin-1-yl)propan-1-one
CID 3593646
3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-[(2S)-2-methylpiperidin-1-yl]propan-1-one
CID 2013100
1-(azepan-1-yl)-3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 9036823
1-[(2S)-2-methylpyrrolidin-1-yl]-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 95782745
1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-3-carboxylic acid
CID 63030665
3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-[4-(methylaminomethyl)piperidin-1-yl]propan-1-one
CID 119543211
4-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoyl]morpholine-2-carboxylic acid
CID 119239254
(3S,4S)-1-[4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]butanoyl]-4-methylpyrrolidine-3-carboxylic acid
CID 120952427
(3S)-1-[3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]pyrrolidine-3-carboxylic acid
CID 125118228

Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoyl]-6-methylpiperidine-3-carboxylic acid?
The IUPAC name of 1-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoyl]-6-methylpiperidine-3-carboxylic acid (CID 122114208) is 1-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoyl]-6-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoyl]-6-methylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoyl]-6-methylpiperidine-3-carboxylic acid is CC1CCC(C(=O)O)CN1C(=O)CCc1nc(-c2ccc(Cl)cc2)no1.
What is the InChIKey of 1-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoyl]-6-methylpiperidine-3-carboxylic acid?
The InChIKey is KCXXYTRAUAOKCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3O4/c1-11-2-3-13(18(24)25)10-22(11)16(23)9-8-15-20-17(21-26-15)12-4-6-14(19)7-5-12/h4-7,11,13H,2-3,8-10H2,1H3,(H,24,25).
What are the key properties of 1-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoyl]-6-methylpiperidine-3-carboxylic acid?
1-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoyl]-6-methylpiperidine-3-carboxylic acid has a molecular weight of 377.83 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoyl]-6-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122114208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).