tert-butyl 3-[(4-methoxyphenyl)hydrazinylidene]azetidine-1-carboxylate;tert-butyl 3-oxoazetidine-1-carboxylate;4-methoxybenzenesulfonohydrazide

C30H44N6O9S — CID 157089348

IUPACtert-butyl 3-[(4-methoxyphenyl)hydrazinylidene]azetidine-1-carboxylate;tert-butyl 3-oxoazetidine-1-carboxylate;4-methoxybenzenesulfonohydrazide
SMILESCC(C)(C)OC(=O)N1CC(=O)C1.COc1ccc(NN=C2CN(C(=O)OC(C)(C)C)C2)cc1.COc1ccc(S(=O)(=O)NN)cc1
InChIInChI=1S/C15H21N3O3.C8H13NO3.C7H10N2O3S/c1-15(2,3)21-14(19)18-9-12(10-18)17-16-11-5-7-13(20-4)8-6-11;1-8(2,3)12-7(11)9-4-6(10)5-9;1-12-6-2-4-7(5-3-6)13(10,11)9-8/h5-8,16H,9-10H2,1-4H3;4-5H2,1-3H3;2-5,9H,8H2,1H3
InChIKeyAEMBVBQWHBDNJQ-UHFFFAOYSA-N
MW664.78 g/mol
LogP3.37
Rot. Bonds6

About tert-butyl 3-[(4-methoxyphenyl)hydrazinylidene]azetidine-1-carboxylate;tert-butyl 3-oxoazetidine-1-carboxylate;4-methoxybenzenesulfonohydrazide

tert-butyl 3-[(4-methoxyphenyl)hydrazinylidene]azetidine-1-carboxylate;tert-butyl 3-oxoazetidine-1-carboxylate;4-methoxybenzenesulfonohydrazide (PubChem CID 157089348) has the molecular formula C30H44N6O9S and a molecular weight of 664.78 g/mol. Its IUPAC name is tert-butyl 3-[(4-methoxyphenyl)hydrazinylidene]azetidine-1-carboxylate;tert-butyl 3-oxoazetidine-1-carboxylate;4-methoxybenzenesulfonohydrazide.

Molecular Properties

Compound Nametert-butyl 3-[(4-methoxyphenyl)hydrazinylidene]azetidine-1-carboxylate;tert-butyl 3-oxoazetidine-1-carboxylate;4-methoxybenzenesulfonohydrazide
PubChem CID157089348
Molecular FormulaC30H44N6O9S
Molecular Weight664.78 g/mol
Exact Mass664.29
IUPAC Nametert-butyl 3-[(4-methoxyphenyl)hydrazinylidene]azetidine-1-carboxylate;tert-butyl 3-oxoazetidine-1-carboxylate;4-methoxybenzenesulfonohydrazide
SMILESCC(C)(C)OC(=O)N1CC(=O)C1.COc1ccc(NN=C2CN(C(=O)OC(C)(C)C)C2)cc1.COc1ccc(S(=O)(=O)NN)cc1
InChIInChI=1S/C15H21N3O3.C8H13NO3.C7H10N2O3S/c1-15(2,3)21-14(19)18-9-12(10-18)17-16-11-5-7-13(20-4)8-6-11;1-8(2,3)12-7(11)9-4-6(10)5-9;1-12-6-2-4-7(5-3-6)13(10,11)9-8/h5-8,16H,9-10H2,1-4H3;4-5H2,1-3H3;2-5,9H,8H2,1H3
InChIKeyAEMBVBQWHBDNJQ-UHFFFAOYSA-N
XLogP3.37
TPSA191.19 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.78
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-[(4-methoxyphenyl)sulfanylhydrazinylidene]azetidine-1-carboxylate
CID 145099255
tert-butyl 6-[(4-methylphenyl)sulfonylhydrazinylidene]-2-azaspiro[3.3]heptane-2-carboxylate
CID 164710501
tert-butyl 3-(4-methoxyanilino)pyrrolidine-1-carboxylate
CID 11150503
tert-butyl 3-cyano-3-(4-methoxyanilino)azetidine-1-carboxylate
CID 103718800
tert-butyl 3-(4-methoxybenzoyl)-4-oxopiperidine-1-carboxylate
CID 139296234
tert-butyl 3-[(4-methoxyphenyl)carbamoyl]piperidine-1-carboxylate
CID 24513638
tert-butyl 3,5-dioxopiperidine-1-carboxylate;hydrochloride
CID 170354095
tert-butyl 4-[2-[[amino-(4-methoxyanilino)methylidene]amino]ethyl]piperazine-1-carboxylate
CID 111070918
tert-butyl 4-[3-[(4-methoxybenzoyl)amino]propyl]piperazine-1-carboxylate
CID 47038372
tert-butyl 4-[4-[(4-fluorophenyl)sulfonylamino]benzoyl]piperazine-1-carboxylate
CID 41470918
tert-butyl 3-carbamoyliminoazetidine-1-carboxylate
CID 162513112
tert-butyl 4-[(4-methoxycarbonylphenyl)sulfonylamino]piperidine-1-carboxylate
CID 53256088

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(4-methoxyphenyl)hydrazinylidene]azetidine-1-carboxylate;tert-butyl 3-oxoazetidine-1-carboxylate;4-methoxybenzenesulfonohydrazide?
The IUPAC name of tert-butyl 3-[(4-methoxyphenyl)hydrazinylidene]azetidine-1-carboxylate;tert-butyl 3-oxoazetidine-1-carboxylate;4-methoxybenzenesulfonohydrazide (CID 157089348) is tert-butyl 3-[(4-methoxyphenyl)hydrazinylidene]azetidine-1-carboxylate;tert-butyl 3-oxoazetidine-1-carboxylate;4-methoxybenzenesulfonohydrazide.
What is the SMILES notation for tert-butyl 3-[(4-methoxyphenyl)hydrazinylidene]azetidine-1-carboxylate;tert-butyl 3-oxoazetidine-1-carboxylate;4-methoxybenzenesulfonohydrazide?
The canonical SMILES for tert-butyl 3-[(4-methoxyphenyl)hydrazinylidene]azetidine-1-carboxylate;tert-butyl 3-oxoazetidine-1-carboxylate;4-methoxybenzenesulfonohydrazide is CC(C)(C)OC(=O)N1CC(=O)C1.COc1ccc(NN=C2CN(C(=O)OC(C)(C)C)C2)cc1.COc1ccc(S(=O)(=O)NN)cc1.
What is the InChIKey of tert-butyl 3-[(4-methoxyphenyl)hydrazinylidene]azetidine-1-carboxylate;tert-butyl 3-oxoazetidine-1-carboxylate;4-methoxybenzenesulfonohydrazide?
The InChIKey is AEMBVBQWHBDNJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3.C8H13NO3.C7H10N2O3S/c1-15(2,3)21-14(19)18-9-12(10-18)17-16-11-5-7-13(20-4)8-6-11;1-8(2,3)12-7(11)9-4-6(10)5-9;1-12-6-2-4-7(5-3-6)13(10,11)9-8/h5-8,16H,9-10H2,1-4H3;4-5H2,1-3H3;2-5,9H,8H2,1H3.
What are the key properties of tert-butyl 3-[(4-methoxyphenyl)hydrazinylidene]azetidine-1-carboxylate;tert-butyl 3-oxoazetidine-1-carboxylate;4-methoxybenzenesulfonohydrazide?
tert-butyl 3-[(4-methoxyphenyl)hydrazinylidene]azetidine-1-carboxylate;tert-butyl 3-oxoazetidine-1-carboxylate;4-methoxybenzenesulfonohydrazide has a molecular weight of 664.78 g/mol, XLogP of 3.37, 6 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(4-methoxyphenyl)hydrazinylidene]azetidine-1-carboxylate;tert-butyl 3-oxoazetidine-1-carboxylate;4-methoxybenzenesulfonohydrazide is sourced from PubChem (CID 157089348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).