5-(3,4-dichlorophenoxy)-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carbonyl]oxymethyl]triazole-4-carboxylic acid

C21H24Cl2N4O7 — CID 155250418

IUPAC5-(3,4-dichlorophenoxy)-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carbonyl]oxymethyl]triazole-4-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCCCC1C(=O)OCn1nnc(Oc2ccc(Cl)c(Cl)c2)c1C(=O)O
InChIInChI=1S/C21H24Cl2N4O7/c1-21(2,3)34-20(31)26-9-5-4-6-15(26)19(30)32-11-27-16(18(28)29)17(24-25-27)33-12-7-8-13(22)14(23)10-12/h7-8,10,15H,4-6,9,11H2,1-3H3,(H,28,29)
InChIKeyPLYIWBAUENDEIL-UHFFFAOYSA-N
MW515.35 g/mol
LogP4.37
Rot. Bonds6

About 5-(3,4-dichlorophenoxy)-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carbonyl]oxymethyl]triazole-4-carboxylic acid

5-(3,4-dichlorophenoxy)-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carbonyl]oxymethyl]triazole-4-carboxylic acid (PubChem CID 155250418) has the molecular formula C21H24Cl2N4O7 and a molecular weight of 515.35 g/mol. Its IUPAC name is 5-(3,4-dichlorophenoxy)-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carbonyl]oxymethyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(3,4-dichlorophenoxy)-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carbonyl]oxymethyl]triazole-4-carboxylic acid
PubChem CID155250418
Molecular FormulaC21H24Cl2N4O7
Molecular Weight515.35 g/mol
Exact Mass514.10
IUPAC Name5-(3,4-dichlorophenoxy)-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carbonyl]oxymethyl]triazole-4-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCCCC1C(=O)OCn1nnc(Oc2ccc(Cl)c(Cl)c2)c1C(=O)O
InChIInChI=1S/C21H24Cl2N4O7/c1-21(2,3)34-20(31)26-9-5-4-6-15(26)19(30)32-11-27-16(18(28)29)17(24-25-27)33-12-7-8-13(22)14(23)10-12/h7-8,10,15H,4-6,9,11H2,1-3H3,(H,28,29)
InChIKeyPLYIWBAUENDEIL-UHFFFAOYSA-N
XLogP4.37
TPSA133.08 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.35
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 5-(3,4-dichlorophenoxy)-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carbonyl]oxymethyl]triazole-4-carboxylic acid with MolForge

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Related Compounds

2-O-benzyl 1-O-tert-butyl (2R)-piperidine-1,2-dicarboxylate
CID 58030139
benzyl 1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
CID 67890856
tert-butyl 2-[(3,4-dichlorophenyl)methyl-ethylcarbamoyl]piperidine-1-carboxylate
CID 71635198
2-O-butyl 1-O-tert-butyl (2R)-piperidine-1,2-dicarboxylate
CID 67523029
1-O-benzyl 2-O-tert-butyl piperidine-1,2-dicarboxylate
CID 3340153
2-O-benzyl 1-O-tert-butyl (2R)-azetidine-1,2-dicarboxylate
CID 150439110
tert-butyl 2-[(3,4-dichloroanilino)methyl]piperidine-1-carboxylate
CID 106632864
1-O-tert-butyl 2-O-[4-(diaminomethylideneamino)phenyl] (2R)-pyrrolidine-1,2-dicarboxylate
CID 101073780
1-O-tert-butyl 2-O-[(3-chloro-2-fluorophenyl)methyl] pyrrolidine-1,2-dicarboxylate;propane
CID 145111822
tert-butyl 2-(3,4-dichlorophenyl)pyrrolidine-1-carboxylate
CID 65142557
benzyl (2R)-1-[3-(3,4-dichlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carboxylate
CID 58725970
tert-butyl (2S)-2-[(2,5-dichlorophenyl)methyl-methylcarbamoyl]piperidine-1-carboxylate
CID 97167054

Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dichlorophenoxy)-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carbonyl]oxymethyl]triazole-4-carboxylic acid?
The IUPAC name of 5-(3,4-dichlorophenoxy)-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carbonyl]oxymethyl]triazole-4-carboxylic acid (CID 155250418) is 5-(3,4-dichlorophenoxy)-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carbonyl]oxymethyl]triazole-4-carboxylic acid.
What is the SMILES notation for 5-(3,4-dichlorophenoxy)-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carbonyl]oxymethyl]triazole-4-carboxylic acid?
The canonical SMILES for 5-(3,4-dichlorophenoxy)-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carbonyl]oxymethyl]triazole-4-carboxylic acid is CC(C)(C)OC(=O)N1CCCCC1C(=O)OCn1nnc(Oc2ccc(Cl)c(Cl)c2)c1C(=O)O.
What is the InChIKey of 5-(3,4-dichlorophenoxy)-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carbonyl]oxymethyl]triazole-4-carboxylic acid?
The InChIKey is PLYIWBAUENDEIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24Cl2N4O7/c1-21(2,3)34-20(31)26-9-5-4-6-15(26)19(30)32-11-27-16(18(28)29)17(24-25-27)33-12-7-8-13(22)14(23)10-12/h7-8,10,15H,4-6,9,11H2,1-3H3,(H,28,29).
What are the key properties of 5-(3,4-dichlorophenoxy)-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carbonyl]oxymethyl]triazole-4-carboxylic acid?
5-(3,4-dichlorophenoxy)-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carbonyl]oxymethyl]triazole-4-carboxylic acid has a molecular weight of 515.35 g/mol, XLogP of 4.37, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dichlorophenoxy)-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carbonyl]oxymethyl]triazole-4-carboxylic acid is sourced from PubChem (CID 155250418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).