tert-butyl 3,5-dioxo-4-(phenyldiazenylmethyl)piperidine-1-carboxylate

C17H21N3O4 — CID 91285014

IUPACtert-butyl 3,5-dioxo-4-(phenyldiazenylmethyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(=O)C(C/N=N/c2ccccc2)C(=O)C1
InChIInChI=1S/C17H21N3O4/c1-17(2,3)24-16(23)20-10-14(21)13(15(22)11-20)9-18-19-12-7-5-4-6-8-12/h4-8,13H,9-11H2,1-3H3/b19-18+
InChIKeyWOGILKCOPOJODQ-VHEBQXMUSA-N
MW331.37 g/mol
LogP2.78
Rot. Bonds3

About tert-butyl 3,5-dioxo-4-(phenyldiazenylmethyl)piperidine-1-carboxylate

tert-butyl 3,5-dioxo-4-(phenyldiazenylmethyl)piperidine-1-carboxylate (PubChem CID 91285014) has the molecular formula C17H21N3O4 and a molecular weight of 331.37 g/mol. Its IUPAC name is tert-butyl 3,5-dioxo-4-(phenyldiazenylmethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3,5-dioxo-4-(phenyldiazenylmethyl)piperidine-1-carboxylate
PubChem CID91285014
Molecular FormulaC17H21N3O4
Molecular Weight331.37 g/mol
Exact Mass331.15
IUPAC Nametert-butyl 3,5-dioxo-4-(phenyldiazenylmethyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(=O)C(C/N=N/c2ccccc2)C(=O)C1
InChIInChI=1S/C17H21N3O4/c1-17(2,3)24-16(23)20-10-14(21)13(15(22)11-20)9-18-19-12-7-5-4-6-8-12/h4-8,13H,9-11H2,1-3H3/b19-18+
InChIKeyWOGILKCOPOJODQ-VHEBQXMUSA-N
XLogP2.78
TPSA88.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-(1-phenylethylidene)azetidine-1-carboxylate
CID 156785803
tert-butyl 3-(benzylamino)-4-oxopyrrolidine-1-carboxylate
CID 91293938
tert-butyl 3-methyl-4-phenyl-2,5-dihydropyrrole-1-carboxylate
CID 11345968
tert-butyl (4R)-4-(2-methylphenyl)-3-oxopiperidine-1-carboxylate
CID 95566700
tert-butyl 3-(cyclopropylmethyl)-4-oxopyrrolidine-1-carboxylate
CID 178201142
tert-butyl 4-(2-hydroxypropyl)-3-oxopiperidine-1-carboxylate
CID 83488576
tert-butyl 4-methyl-3-oxopiperidine-1-carboxylate;(1R)-1-phenylethanamine
CID 90781109
tert-butyl 3-oxo-2-phenylpyrrolidine-1-carboxylate
CID 11414318
tert-butyl (4R)-4-methyl-3-oxopiperidine-1-carboxylate
CID 97007931
tert-butyl 4-cyano-3-oxopiperidine-1-carboxylate
CID 71695402
tert-butyl 3-(anilinomethyl)pyrrolidine-1-carboxylate
CID 85223002
4-O-tert-butyl 1-O-(9H-fluoren-9-ylmethyl) piperazine-1,4-dicarboxylate
CID 129193688

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3,5-dioxo-4-(phenyldiazenylmethyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3,5-dioxo-4-(phenyldiazenylmethyl)piperidine-1-carboxylate (CID 91285014) is tert-butyl 3,5-dioxo-4-(phenyldiazenylmethyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3,5-dioxo-4-(phenyldiazenylmethyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3,5-dioxo-4-(phenyldiazenylmethyl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(=O)C(C/N=N/c2ccccc2)C(=O)C1.
What is the InChIKey of tert-butyl 3,5-dioxo-4-(phenyldiazenylmethyl)piperidine-1-carboxylate?
The InChIKey is WOGILKCOPOJODQ-VHEBQXMUSA-N. The full InChI is InChI=1S/C17H21N3O4/c1-17(2,3)24-16(23)20-10-14(21)13(15(22)11-20)9-18-19-12-7-5-4-6-8-12/h4-8,13H,9-11H2,1-3H3/b19-18+.
What are the key properties of tert-butyl 3,5-dioxo-4-(phenyldiazenylmethyl)piperidine-1-carboxylate?
tert-butyl 3,5-dioxo-4-(phenyldiazenylmethyl)piperidine-1-carboxylate has a molecular weight of 331.37 g/mol, XLogP of 2.78, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3,5-dioxo-4-(phenyldiazenylmethyl)piperidine-1-carboxylate is sourced from PubChem (CID 91285014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).