ethyl 2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

C8H14N2O2 — CID 130543565

IUPACethyl 2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
SMILESCCOC(=O)N1CC2CC1CN2
InChIInChI=1S/C8H14N2O2/c1-2-12-8(11)10-5-6-3-7(10)4-9-6/h6-7,9H,2-5H2,1H3
InChIKeyRSJIMPRYTHEYDL-UHFFFAOYSA-N
MW170.21 g/mol
LogP0.19
Rot. Bonds1

About ethyl 2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

ethyl 2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 130543565) has the molecular formula C8H14N2O2 and a molecular weight of 170.21 g/mol. Its IUPAC name is ethyl 2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nameethyl 2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID130543565
Molecular FormulaC8H14N2O2
Molecular Weight170.21 g/mol
Exact Mass170.11
IUPAC Nameethyl 2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
SMILESCCOC(=O)N1CC2CC1CN2
InChIInChI=1S/C8H14N2O2/c1-2-12-8(11)10-5-6-3-7(10)4-9-6/h6-7,9H,2-5H2,1H3
InChIKeyRSJIMPRYTHEYDL-UHFFFAOYSA-N
XLogP0.19
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 50.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(1S,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone
CID 124539751
ethyl (1R,5S)-3,6-diazabicyclo[3.2.1]octane-6-carboxylate
CID 58488104
ethyl (2R)-2-methylaziridine-1-carboxylate
CID 129364107
benzyl (1R,5R)-2,6-diazabicyclo[3.2.1]octane-6-carboxylate
CID 129379581
benzyl 2,6-diazabicyclo[3.2.1]octane-6-carboxylate
CID 57474919
1-(2,5-diazabicyclo[2.2.1]heptan-2-yl)butan-2-one;ethane
CID 156813535
ethyl (4R)-5-methyl-2-azabicyclo[2.2.2]octane-2-carboxylate
CID 59922428
benzyl (1S,5S)-2,6-diazabicyclo[3.2.1]octane-2-carboxylate
CID 124679814
2,5-diazabicyclo[2.2.1]heptan-2-yl(2H-triazol-4-yl)methanone
CID 130543551
ethyl (1S,4R)-5-oxo-2-azabicyclo[2.2.2]octane-2-carboxylate
CID 129379126
ethyl 2,3,5-trimethylpiperidine-1-carboxylate
CID 114597475
cyclopenten-1-yl-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone
CID 166150879

Frequently Asked Questions

What is the IUPAC name of ethyl 2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of ethyl 2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (CID 130543565) is ethyl 2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for ethyl 2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for ethyl 2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is CCOC(=O)N1CC2CC1CN2.
What is the InChIKey of ethyl 2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is RSJIMPRYTHEYDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2O2/c1-2-12-8(11)10-5-6-3-7(10)4-9-6/h6-7,9H,2-5H2,1H3.
What are the key properties of ethyl 2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
ethyl 2,5-diazabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 170.21 g/mol, XLogP of 0.19, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 130543565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).