3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-5-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carboxylic acid

C20H21Cl3N2O5 — CID 130307042

IUPAC3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-5-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC(c2noc(-c3c(Cl)cc(Cl)cc3Cl)c2C(=O)O)CC1
InChIInChI=1S/C20H21Cl3N2O5/c1-20(2,3)29-19(28)25-6-4-10(5-7-25)16-15(18(26)27)17(30-24-16)14-12(22)8-11(21)9-13(14)23/h8-10H,4-7H2,1-3H3,(H,26,27)
InChIKeyJPZQWSHBYSDUKA-UHFFFAOYSA-N
MW475.76 g/mol
LogP6.11
Rot. Bonds3

About 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-5-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carboxylic acid

3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-5-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carboxylic acid (PubChem CID 130307042) has the molecular formula C20H21Cl3N2O5 and a molecular weight of 475.76 g/mol. Its IUPAC name is 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-5-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carboxylic acid.

Molecular Properties

Compound Name3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-5-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carboxylic acid
PubChem CID130307042
Molecular FormulaC20H21Cl3N2O5
Molecular Weight475.76 g/mol
Exact Mass474.05
IUPAC Name3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-5-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC(c2noc(-c3c(Cl)cc(Cl)cc3Cl)c2C(=O)O)CC1
InChIInChI=1S/C20H21Cl3N2O5/c1-20(2,3)29-19(28)25-6-4-10(5-7-25)16-15(18(26)27)17(30-24-16)14-12(22)8-11(21)9-13(14)23/h8-10H,4-7H2,1-3H3,(H,26,27)
InChIKeyJPZQWSHBYSDUKA-UHFFFAOYSA-N
XLogP6.11
TPSA92.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.76
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-5-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carboxylic acid with MolForge

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Related Compounds

tert-butyl 4-(3,5-dichlorophenyl)piperidine-1-carboxylate
CID 27281787
tert-butyl 4-(2,4-dichlorophenyl)piperidine-1-carboxylate
CID 69189630
6-methyl-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-[1,2]oxazolo[5,4-b]pyridine-4-carboxylic acid
CID 171922181
tert-butyl 4-(3-amino-5,6-dichloro-2-pyridinyl)piperidine-1-carboxylate
CID 87421836
tert-butyl 4-[3-(chloromethyl)-1,2-oxazol-5-yl]piperidine-1-carboxylate
CID 178200886
tert-butyl 4-(3-amino-6-chloro-5-fluoro-2-pyridinyl)piperidine-1-carboxylate
CID 87246879
tert-butyl 4-(6-fluoro-7-methoxy-1,2-benzoxazol-3-yl)piperidine-1-carboxylate;ethane
CID 142164386
tert-butyl 4-[5-(trifluoromethyl)-1,2-benzoxazol-3-yl]piperidine-1-carboxylate
CID 58817530
tert-butyl 4-(3-amino-6-chloro-2-pyridinyl)piperidine-1-carboxylate
CID 170307138
tert-butyl 4-(2-chlorofuro[2,3-b]pyrazin-6-yl)piperidine-1-carboxylate
CID 86674884
tert-butyl 4-(4-chloro-2-hydroxyphenyl)piperidine-1-carboxylate
CID 58222053
tert-butyl 3-(3,4,5-trichlorophenyl)pyrrolidine-1-carboxylate
CID 169498313

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-5-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carboxylic acid?
The IUPAC name of 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-5-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carboxylic acid (CID 130307042) is 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-5-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carboxylic acid.
What is the SMILES notation for 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-5-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carboxylic acid?
The canonical SMILES for 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-5-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carboxylic acid is CC(C)(C)OC(=O)N1CCC(c2noc(-c3c(Cl)cc(Cl)cc3Cl)c2C(=O)O)CC1.
What is the InChIKey of 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-5-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carboxylic acid?
The InChIKey is JPZQWSHBYSDUKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21Cl3N2O5/c1-20(2,3)29-19(28)25-6-4-10(5-7-25)16-15(18(26)27)17(30-24-16)14-12(22)8-11(21)9-13(14)23/h8-10H,4-7H2,1-3H3,(H,26,27).
What are the key properties of 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-5-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carboxylic acid?
3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-5-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carboxylic acid has a molecular weight of 475.76 g/mol, XLogP of 6.11, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-5-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carboxylic acid is sourced from PubChem (CID 130307042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).