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

C13H23N3O3 — CID 172509668

IUPACtert-butyl 3-(3-amino-3-oxopropyl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CC1CN(CCC(N)=O)C2
InChIInChI=1S/C13H23N3O3/c1-13(2,3)19-12(18)16-9-6-10(16)8-15(7-9)5-4-11(14)17/h9-10H,4-8H2,1-3H3,(H2,14,17)
InChIKeyZPZIJABKXZUHCR-UHFFFAOYSA-N
MW269.34 g/mol
LogP0.56
Rot. Bonds3

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

tert-butyl 3-(3-amino-3-oxopropyl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate (PubChem CID 172509668) has the molecular formula C13H23N3O3 and a molecular weight of 269.34 g/mol. Its IUPAC name is tert-butyl 3-(3-amino-3-oxopropyl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(3-amino-3-oxopropyl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
PubChem CID172509668
Molecular FormulaC13H23N3O3
Molecular Weight269.34 g/mol
Exact Mass269.17
IUPAC Nametert-butyl 3-(3-amino-3-oxopropyl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CC1CN(CCC(N)=O)C2
InChIInChI=1S/C13H23N3O3/c1-13(2,3)19-12(18)16-9-6-10(16)8-15(7-9)5-4-11(14)17/h9-10H,4-8H2,1-3H3,(H2,14,17)
InChIKeyZPZIJABKXZUHCR-UHFFFAOYSA-N
XLogP0.56
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 3-(2-methoxyethyl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
CID 169121568
tert-butyl 3-(2-methylsulfanyloxyethyl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
CID 166152295
tert-butyl 3-methyl-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
CID 126759795
tert-butyl 6-methyl-2,6-diazatricyclo[3.3.1.13,7]decane-2-carboxylate
CID 71545696
tert-butyl 3-propanoyl-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
CID 69445076
tert-butyl 3-[[(1S,2S)-2-methoxycarbonylcyclopropyl]methyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
CID 163252201
tert-butyl (5R)-6-azabicyclo[3.1.1]heptane-6-carboxylate
CID 169176648
tert-butyl (5S)-3-hydroxy-6-azabicyclo[3.1.1]heptane-6-carboxylate
CID 176763808
tert-butyl 3-(oxetan-3-yl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
CID 169121258
tert-butyl 3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;ethane
CID 171827432
tert-butyl 3-thia-6-azabicyclo[3.1.1]heptane-6-carboxylate
CID 102218592
tert-butyl 3,6-diazabicyclo[3.1.1]heptane-6-carboxylate;hydrochloride
CID 71721058

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(3-amino-3-oxopropyl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate?
The IUPAC name of tert-butyl 3-(3-amino-3-oxopropyl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate (CID 172509668) is tert-butyl 3-(3-amino-3-oxopropyl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate.
What is the SMILES notation for tert-butyl 3-(3-amino-3-oxopropyl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate?
The canonical SMILES for tert-butyl 3-(3-amino-3-oxopropyl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate is CC(C)(C)OC(=O)N1C2CC1CN(CCC(N)=O)C2.
What is the InChIKey of tert-butyl 3-(3-amino-3-oxopropyl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate?
The InChIKey is ZPZIJABKXZUHCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O3/c1-13(2,3)19-12(18)16-9-6-10(16)8-15(7-9)5-4-11(14)17/h9-10H,4-8H2,1-3H3,(H2,14,17).
What are the key properties of tert-butyl 3-(3-amino-3-oxopropyl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate?
tert-butyl 3-(3-amino-3-oxopropyl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate has a molecular weight of 269.34 g/mol, XLogP of 0.56, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(3-amino-3-oxopropyl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate is sourced from PubChem (CID 172509668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).