4-[[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid

C21H25ClN2O5 — CID 24816799

IUPAC4-[[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC(Cc2cc(-c3ccc(Cl)cc3)no2)(C(=O)O)CC1
InChIInChI=1S/C21H25ClN2O5/c1-20(2,3)28-19(27)24-10-8-21(9-11-24,18(25)26)13-16-12-17(23-29-16)14-4-6-15(22)7-5-14/h4-7,12H,8-11,13H2,1-3H3,(H,25,26)
InChIKeyCJEIOHLLURWDLL-UHFFFAOYSA-N
MW420.89 g/mol
LogP4.64
Rot. Bonds4

About 4-[[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid

4-[[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid (PubChem CID 24816799) has the molecular formula C21H25ClN2O5 and a molecular weight of 420.89 g/mol. Its IUPAC name is 4-[[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name4-[[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
PubChem CID24816799
Molecular FormulaC21H25ClN2O5
Molecular Weight420.89 g/mol
Exact Mass420.15
IUPAC Name4-[[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC(Cc2cc(-c3ccc(Cl)cc3)no2)(C(=O)O)CC1
InChIInChI=1S/C21H25ClN2O5/c1-20(2,3)28-19(27)24-10-8-21(9-11-24,18(25)26)13-16-12-17(23-29-16)14-4-6-15(22)7-5-14/h4-7,12H,8-11,13H2,1-3H3,(H,25,26)
InChIKeyCJEIOHLLURWDLL-UHFFFAOYSA-N
XLogP4.64
TPSA92.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.89
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid?
The IUPAC name of 4-[[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid (CID 24816799) is 4-[[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 4-[[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid?
The canonical SMILES for 4-[[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid is CC(C)(C)OC(=O)N1CCC(Cc2cc(-c3ccc(Cl)cc3)no2)(C(=O)O)CC1.
What is the InChIKey of 4-[[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid?
The InChIKey is CJEIOHLLURWDLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN2O5/c1-20(2,3)28-19(27)24-10-8-21(9-11-24,18(25)26)13-16-12-17(23-29-16)14-4-6-15(22)7-5-14/h4-7,12H,8-11,13H2,1-3H3,(H,25,26).
What are the key properties of 4-[[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid?
4-[[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid has a molecular weight of 420.89 g/mol, XLogP of 4.64, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 24816799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).