tert-butyl 5-(4-aminophenyl)-1,2,5-oxadiazepane-2-carboxylate

C15H23N3O3 — CID 46849968

IUPACtert-butyl 5-(4-aminophenyl)-1,2,5-oxadiazepane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(N)cc2)CCO1
InChIInChI=1S/C15H23N3O3/c1-15(2,3)21-14(19)18-9-8-17(10-11-20-18)13-6-4-12(16)5-7-13/h4-7H,8-11,16H2,1-3H3
InChIKeyNNBDOCZMFQAYDG-UHFFFAOYSA-N
MW293.37 g/mol
LogP2.26
Rot. Bonds1

About tert-butyl 5-(4-aminophenyl)-1,2,5-oxadiazepane-2-carboxylate

tert-butyl 5-(4-aminophenyl)-1,2,5-oxadiazepane-2-carboxylate (PubChem CID 46849968) has the molecular formula C15H23N3O3 and a molecular weight of 293.37 g/mol. Its IUPAC name is tert-butyl 5-(4-aminophenyl)-1,2,5-oxadiazepane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-(4-aminophenyl)-1,2,5-oxadiazepane-2-carboxylate
PubChem CID46849968
Molecular FormulaC15H23N3O3
Molecular Weight293.37 g/mol
Exact Mass293.17
IUPAC Nametert-butyl 5-(4-aminophenyl)-1,2,5-oxadiazepane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(N)cc2)CCO1
InChIInChI=1S/C15H23N3O3/c1-15(2,3)21-14(19)18-9-8-17(10-11-20-18)13-6-4-12(16)5-7-13/h4-7H,8-11,16H2,1-3H3
InChIKeyNNBDOCZMFQAYDG-UHFFFAOYSA-N
XLogP2.26
TPSA68.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-(4-aminophenyl)-2-(hydroxymethyl)piperazine-1-carboxylate
CID 118164545
tert-butyl 4-(4-aminophenyl)-2-(difluoromethyl)piperazine-1-carboxylate
CID 145440850
ditert-butyl 2-(4-aminophenyl)iminoimidazolidine-1,3-dicarboxylate
CID 24799647
methyl 4-(4-aminophenyl)piperazine-1-carboxylate
CID 43461605
tert-butyl 4-(4-methylphenyl)piperazine-1-carboxylate;methane
CID 167653835
tert-butyl 4-(4-bromophenyl)piperazine-1-carboxylate;ethane
CID 156798550
tert-butyl 4-(4-acetylphenyl)piperazine-1-carboxylate
CID 21136190
tritert-butyl 10-(4-methylsulfanylphenyl)-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate
CID 102191974
tert-butyl 4-(3,4-diaminophenyl)-1,4-diazepane-1-carboxylate
CID 22272464
tert-butyl 1-(4-aminophenyl)pyrrolidine-3-carboxylate
CID 142654201
tert-butyl 4-[4-(2-amino-1-hydroxyethyl)phenyl]-1,4-diazepane-1-carboxylate
CID 83971954
ditert-butyl 5-(4-formylphenyl)-1,2,5-triazepane-1,2-dicarboxylate
CID 59531587

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(4-aminophenyl)-1,2,5-oxadiazepane-2-carboxylate?
The IUPAC name of tert-butyl 5-(4-aminophenyl)-1,2,5-oxadiazepane-2-carboxylate (CID 46849968) is tert-butyl 5-(4-aminophenyl)-1,2,5-oxadiazepane-2-carboxylate.
What is the SMILES notation for tert-butyl 5-(4-aminophenyl)-1,2,5-oxadiazepane-2-carboxylate?
The canonical SMILES for tert-butyl 5-(4-aminophenyl)-1,2,5-oxadiazepane-2-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccc(N)cc2)CCO1.
What is the InChIKey of tert-butyl 5-(4-aminophenyl)-1,2,5-oxadiazepane-2-carboxylate?
The InChIKey is NNBDOCZMFQAYDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O3/c1-15(2,3)21-14(19)18-9-8-17(10-11-20-18)13-6-4-12(16)5-7-13/h4-7H,8-11,16H2,1-3H3.
What are the key properties of tert-butyl 5-(4-aminophenyl)-1,2,5-oxadiazepane-2-carboxylate?
tert-butyl 5-(4-aminophenyl)-1,2,5-oxadiazepane-2-carboxylate has a molecular weight of 293.37 g/mol, XLogP of 2.26, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(4-aminophenyl)-1,2,5-oxadiazepane-2-carboxylate is sourced from PubChem (CID 46849968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).