tert-butyl 3-propanoyl-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate

C13H22N2O3 — CID 69445076

IUPACtert-butyl 3-propanoyl-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
SMILESCCC(=O)N1CC2CC(C1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C13H22N2O3/c1-5-11(16)14-7-9-6-10(8-14)15(9)12(17)18-13(2,3)4/h9-10H,5-8H2,1-4H3
InChIKeyRVCGGWKYWMKOCB-UHFFFAOYSA-N
MW254.33 g/mol
LogP1.62
Rot. Bonds1

About tert-butyl 3-propanoyl-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate

tert-butyl 3-propanoyl-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate (PubChem CID 69445076) has the molecular formula C13H22N2O3 and a molecular weight of 254.33 g/mol. Its IUPAC name is tert-butyl 3-propanoyl-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-propanoyl-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
PubChem CID69445076
Molecular FormulaC13H22N2O3
Molecular Weight254.33 g/mol
Exact Mass254.16
IUPAC Nametert-butyl 3-propanoyl-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
SMILESCCC(=O)N1CC2CC(C1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C13H22N2O3/c1-5-11(16)14-7-9-6-10(8-14)15(9)12(17)18-13(2,3)4/h9-10H,5-8H2,1-4H3
InChIKeyRVCGGWKYWMKOCB-UHFFFAOYSA-N
XLogP1.62
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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 (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-(2-methoxyethyl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
CID 169121568
tert-butyl 3-(oxetan-3-yl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
CID 169121258
tert-butyl 3-(3-amino-3-oxopropyl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
CID 172509668
tert-butyl 3-thia-6-azabicyclo[3.1.1]heptane-6-carboxylate
CID 102218592
ditert-butyl (1R,6S)-8,10-diazabicyclo[4.3.1]dec-3-ene-8,10-dicarboxylate
CID 23635831
tert-butyl 3-(2-methylsulfanyloxyethyl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
CID 166152295
tert-butyl 3,6-diazabicyclo[3.1.1]heptane-6-carboxylate;hydrochloride
CID 71721058
tert-butyl 3-(4,6-dimethylpyrimidin-2-yl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
CID 172880498

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-propanoyl-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate?
The IUPAC name of tert-butyl 3-propanoyl-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate (CID 69445076) is tert-butyl 3-propanoyl-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate.
What is the SMILES notation for tert-butyl 3-propanoyl-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate?
The canonical SMILES for tert-butyl 3-propanoyl-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate is CCC(=O)N1CC2CC(C1)N2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-propanoyl-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate?
The InChIKey is RVCGGWKYWMKOCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O3/c1-5-11(16)14-7-9-6-10(8-14)15(9)12(17)18-13(2,3)4/h9-10H,5-8H2,1-4H3.
What are the key properties of tert-butyl 3-propanoyl-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate?
tert-butyl 3-propanoyl-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate has a molecular weight of 254.33 g/mol, XLogP of 1.62, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-propanoyl-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate is sourced from PubChem (CID 69445076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).