4-aminoisoindole-1,3-dione;tert-butyl 4-carbonochloridoylpiperidine-1-carboxylate;tert-butyl 4-[(1,3-dioxoisoindol-4-yl)carbamoyl]piperidine-1-carboxylate;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid;thionyl dichloride

C49H66Cl3N7O15S — CID 163578771

IUPAC4-aminoisoindole-1,3-dione;tert-butyl 4-carbonochloridoylpiperidine-1-carboxylate;tert-butyl 4-[(1,3-dioxoisoindol-4-yl)carbamoyl]piperidine-1-carboxylate;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid;thionyl dichloride
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)Cl)CC1.CC(C)(C)OC(=O)N1CCC(C(=O)Nc2cccc3c2C(=O)NC3=O)CC1.CC(C)(C)OC(=O)N1CCC(C(=O)O)CC1.Nc1cccc2c1C(=O)NC2=O.O=S(Cl)Cl
InChIInChI=1S/C19H23N3O5.C11H18ClNO3.C11H19NO4.C8H6N2O2.Cl2OS/c1-19(2,3)27-18(26)22-9-7-11(8-10-22)15(23)20-13-6-4-5-12-14(13)17(25)21-16(12)24;1-11(2,3)16-10(15)13-6-4-8(5-7-13)9(12)14;1-11(2,3)16-10(15)12-6-4-8(5-7-12)9(13)14;9-5-3-1-2-4-6(5)8(12)10-7(4)11;1-4(2)3/h4-6,11H,7-10H2,1-3H3,(H,20,23)(H,21,24,25);8H,4-7H2,1-3H3;8H,4-7H2,1-3H3,(H,13,14);1-3H,9H2,(H,10,11,12);
InChIKeyGFTNKRATKHVOAI-UHFFFAOYSA-N
MW1131.53 g/mol
LogP7.47
Rot. Bonds4

About 4-aminoisoindole-1,3-dione;tert-butyl 4-carbonochloridoylpiperidine-1-carboxylate;tert-butyl 4-[(1,3-dioxoisoindol-4-yl)carbamoyl]piperidine-1-carboxylate;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid;thionyl dichloride

4-aminoisoindole-1,3-dione;tert-butyl 4-carbonochloridoylpiperidine-1-carboxylate;tert-butyl 4-[(1,3-dioxoisoindol-4-yl)carbamoyl]piperidine-1-carboxylate;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid;thionyl dichloride (PubChem CID 163578771) has the molecular formula C49H66Cl3N7O15S and a molecular weight of 1131.53 g/mol. Its IUPAC name is 4-aminoisoindole-1,3-dione;tert-butyl 4-carbonochloridoylpiperidine-1-carboxylate;tert-butyl 4-[(1,3-dioxoisoindol-4-yl)carbamoyl]piperidine-1-carboxylate;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid;thionyl dichloride.

Molecular Properties

Compound Name4-aminoisoindole-1,3-dione;tert-butyl 4-carbonochloridoylpiperidine-1-carboxylate;tert-butyl 4-[(1,3-dioxoisoindol-4-yl)carbamoyl]piperidine-1-carboxylate;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid;thionyl dichloride
PubChem CID163578771
Molecular FormulaC49H66Cl3N7O15S
Molecular Weight1131.53 g/mol
Exact Mass1129.34
IUPAC Name4-aminoisoindole-1,3-dione;tert-butyl 4-carbonochloridoylpiperidine-1-carboxylate;tert-butyl 4-[(1,3-dioxoisoindol-4-yl)carbamoyl]piperidine-1-carboxylate;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid;thionyl dichloride
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)Cl)CC1.CC(C)(C)OC(=O)N1CCC(C(=O)Nc2cccc3c2C(=O)NC3=O)CC1.CC(C)(C)OC(=O)N1CCC(C(=O)O)CC1.Nc1cccc2c1C(=O)NC2=O.O=S(Cl)Cl
InChIInChI=1S/C19H23N3O5.C11H18ClNO3.C11H19NO4.C8H6N2O2.Cl2OS/c1-19(2,3)27-18(26)22-9-7-11(8-10-22)15(23)20-13-6-4-5-12-14(13)17(25)21-16(12)24;1-11(2,3)16-10(15)13-6-4-8(5-7-13)9(12)14;1-11(2,3)16-10(15)12-6-4-8(5-7-12)9(13)14;9-5-3-1-2-4-6(5)8(12)10-7(4)11;1-4(2)3/h4-6,11H,7-10H2,1-3H3,(H,20,23)(H,21,24,25);8H,4-7H2,1-3H3;8H,4-7H2,1-3H3,(H,13,14);1-3H,9H2,(H,10,11,12);
InChIKeyGFTNKRATKHVOAI-UHFFFAOYSA-N
XLogP7.47
TPSA307.52 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds4
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001131.53
LogP ≤ 57.47
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 4-aminoisoindole-1,3-dione;tert-butyl 4-carbonochloridoylpiperidine-1-carboxylate;tert-butyl 4-[(1,3-dioxoisoindol-4-yl)carbamoyl]piperidine-1-carboxylate;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid;thionyl dichloride with MolForge

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Related Compounds

tert-butyl 4-[(3-chloro-2-morpholin-4-ylphenyl)carbamoyl]piperidine-1-carboxylate
CID 24614259
tert-butyl 4-[[2-(3,5-dichlorophenoxy)phenyl]carbamoyl]piperidine-1-carboxylate
CID 15952943
1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid;pyrrolidine-2,5-dione
CID 67620494
tert-butyl 4-[[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl]carbamoyl]piperidine-1-carboxylate
CID 56515888
tert-butyl 4-[(2-ethoxycarbonylphenyl)carbamoyl]piperidine-1-carboxylate
CID 110428314
tert-butyl 4-[(3-methylphenyl)carbamoyl]piperidine-1-carboxylate
CID 9039069
tert-butyl 4-[(4-propan-2-ylphenyl)carbamoyl]piperidine-1-carboxylate;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
CID 158081768
1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid;3-naphthalen-1-ylsulfonyl-2H-indazol-7-amine;N-(3-naphthalen-1-ylsulfonyl-2H-indazol-7-yl)piperidine-4-carboxamide;dihydrochloride
CID 157379180
tert-butyl 4-[(2-bromo-5-methylphenyl)carbamoyl]piperidine-1-carboxylate
CID 166607251
tert-butyl 4-[[2-fluoro-3-[(4-oxopiperidin-1-yl)sulfanylmethyl]phenyl]carbamoyl]piperidine-1-carboxylate
CID 167470240
tert-butyl 4-[(2-methoxy-5-methylphenyl)carbamoyl]piperidine-1-carboxylate
CID 29206094
tert-butyl 4-(2-amino-6-fluorophenoxy)piperidine-1-carboxylate
CID 53255951

Frequently Asked Questions

What is the IUPAC name of 4-aminoisoindole-1,3-dione;tert-butyl 4-carbonochloridoylpiperidine-1-carboxylate;tert-butyl 4-[(1,3-dioxoisoindol-4-yl)carbamoyl]piperidine-1-carboxylate;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid;thionyl dichloride?
The IUPAC name of 4-aminoisoindole-1,3-dione;tert-butyl 4-carbonochloridoylpiperidine-1-carboxylate;tert-butyl 4-[(1,3-dioxoisoindol-4-yl)carbamoyl]piperidine-1-carboxylate;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid;thionyl dichloride (CID 163578771) is 4-aminoisoindole-1,3-dione;tert-butyl 4-carbonochloridoylpiperidine-1-carboxylate;tert-butyl 4-[(1,3-dioxoisoindol-4-yl)carbamoyl]piperidine-1-carboxylate;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid;thionyl dichloride.
What is the SMILES notation for 4-aminoisoindole-1,3-dione;tert-butyl 4-carbonochloridoylpiperidine-1-carboxylate;tert-butyl 4-[(1,3-dioxoisoindol-4-yl)carbamoyl]piperidine-1-carboxylate;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid;thionyl dichloride?
The canonical SMILES for 4-aminoisoindole-1,3-dione;tert-butyl 4-carbonochloridoylpiperidine-1-carboxylate;tert-butyl 4-[(1,3-dioxoisoindol-4-yl)carbamoyl]piperidine-1-carboxylate;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid;thionyl dichloride is CC(C)(C)OC(=O)N1CCC(C(=O)Cl)CC1.CC(C)(C)OC(=O)N1CCC(C(=O)Nc2cccc3c2C(=O)NC3=O)CC1.CC(C)(C)OC(=O)N1CCC(C(=O)O)CC1.Nc1cccc2c1C(=O)NC2=O.O=S(Cl)Cl.
What is the InChIKey of 4-aminoisoindole-1,3-dione;tert-butyl 4-carbonochloridoylpiperidine-1-carboxylate;tert-butyl 4-[(1,3-dioxoisoindol-4-yl)carbamoyl]piperidine-1-carboxylate;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid;thionyl dichloride?
The InChIKey is GFTNKRATKHVOAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O5.C11H18ClNO3.C11H19NO4.C8H6N2O2.Cl2OS/c1-19(2,3)27-18(26)22-9-7-11(8-10-22)15(23)20-13-6-4-5-12-14(13)17(25)21-16(12)24;1-11(2,3)16-10(15)13-6-4-8(5-7-13)9(12)14;1-11(2,3)16-10(15)12-6-4-8(5-7-12)9(13)14;9-5-3-1-2-4-6(5)8(12)10-7(4)11;1-4(2)3/h4-6,11H,7-10H2,1-3H3,(H,20,23)(H,21,24,25);8H,4-7H2,1-3H3;8H,4-7H2,1-3H3,(H,13,14);1-3H,9H2,(H,10,11,12);.
What are the key properties of 4-aminoisoindole-1,3-dione;tert-butyl 4-carbonochloridoylpiperidine-1-carboxylate;tert-butyl 4-[(1,3-dioxoisoindol-4-yl)carbamoyl]piperidine-1-carboxylate;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid;thionyl dichloride?
4-aminoisoindole-1,3-dione;tert-butyl 4-carbonochloridoylpiperidine-1-carboxylate;tert-butyl 4-[(1,3-dioxoisoindol-4-yl)carbamoyl]piperidine-1-carboxylate;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid;thionyl dichloride has a molecular weight of 1131.53 g/mol, XLogP of 7.47, 4 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 4-aminoisoindole-1,3-dione;tert-butyl 4-carbonochloridoylpiperidine-1-carboxylate;tert-butyl 4-[(1,3-dioxoisoindol-4-yl)carbamoyl]piperidine-1-carboxylate;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid;thionyl dichloride is sourced from PubChem (CID 163578771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).