tert-butyl 3-(3-aminophenyl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate

C16H23N3O2 — CID 84814701

IUPACtert-butyl 3-(3-aminophenyl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CC1CN(c1cccc(N)c1)C2
InChIInChI=1S/C16H23N3O2/c1-16(2,3)21-15(20)19-13-8-14(19)10-18(9-13)12-6-4-5-11(17)7-12/h4-7,13-14H,8-10,17H2,1-3H3
InChIKeyXBRYTUVCMIGREY-UHFFFAOYSA-N
MW289.38 g/mol
LogP2.47
Rot. Bonds1

About tert-butyl 3-(3-aminophenyl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate

tert-butyl 3-(3-aminophenyl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate (PubChem CID 84814701) has the molecular formula C16H23N3O2 and a molecular weight of 289.38 g/mol. Its IUPAC name is tert-butyl 3-(3-aminophenyl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(3-aminophenyl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
PubChem CID84814701
Molecular FormulaC16H23N3O2
Molecular Weight289.38 g/mol
Exact Mass289.18
IUPAC Nametert-butyl 3-(3-aminophenyl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CC1CN(c1cccc(N)c1)C2
InChIInChI=1S/C16H23N3O2/c1-16(2,3)21-15(20)19-13-8-14(19)10-18(9-13)12-6-4-5-11(17)7-12/h4-7,13-14H,8-10,17H2,1-3H3
InChIKeyXBRYTUVCMIGREY-UHFFFAOYSA-N
XLogP2.47
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (1R,5S)-3-(3-aminophenyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 67184120
tert-butyl 3-(4,6-dimethylpyrimidin-2-yl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
CID 172880498
tert-butyl 3-[3-(methoxymethoxy)phenyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 177022191
tert-butyl 3-(3-ethyl-4-nitrophenyl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
CID 170317861
tert-butyl 3-methyl-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
CID 126759795
tert-butyl (2R,6S)-4-(3-ethenylphenyl)-2,6-dimethylpiperazine-1-carboxylate
CID 169082437
tert-butyl 4-(4-amino-3-hydroxyphenyl)-2,6-dimethylpiperazine-1-carboxylate
CID 156708851
tert-butyl (1S,5R)-3-(3-acetyl-2-aminophenyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 170238998
tert-butyl 2-(3-cyanophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 135337609
tert-butyl 3-[(3-aminobenzoyl)amino]azetidine-1-carboxylate
CID 89028394
tert-butyl 3-[4-(iodomethyl)-3-propylphenyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 163989040
tert-butyl (1R,4R)-5-(3-methylphenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 58388811

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(3-aminophenyl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate?
The IUPAC name of tert-butyl 3-(3-aminophenyl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate (CID 84814701) is tert-butyl 3-(3-aminophenyl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate.
What is the SMILES notation for tert-butyl 3-(3-aminophenyl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate?
The canonical SMILES for tert-butyl 3-(3-aminophenyl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate is CC(C)(C)OC(=O)N1C2CC1CN(c1cccc(N)c1)C2.
What is the InChIKey of tert-butyl 3-(3-aminophenyl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate?
The InChIKey is XBRYTUVCMIGREY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O2/c1-16(2,3)21-15(20)19-13-8-14(19)10-18(9-13)12-6-4-5-11(17)7-12/h4-7,13-14H,8-10,17H2,1-3H3.
What are the key properties of tert-butyl 3-(3-aminophenyl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate?
tert-butyl 3-(3-aminophenyl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate has a molecular weight of 289.38 g/mol, XLogP of 2.47, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(3-aminophenyl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate is sourced from PubChem (CID 84814701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).