ethyl (1R,5S)-3,6-diazabicyclo[3.2.1]octane-6-carboxylate

C9H16N2O2 — CID 58488104

IUPACethyl (1R,5S)-3,6-diazabicyclo[3.2.1]octane-6-carboxylate
SMILESCCOC(=O)N1C[C@H]2CNC[C@@H]1C2
InChIInChI=1S/C9H16N2O2/c1-2-13-9(12)11-6-7-3-8(11)5-10-4-7/h7-8,10H,2-6H2,1H3/t7-,8+/m1/s1
InChIKeyKPRQMXRQHIWWPE-SFYZADRCSA-N
MW184.24 g/mol
LogP0.44
Rot. Bonds1

About ethyl (1R,5S)-3,6-diazabicyclo[3.2.1]octane-6-carboxylate

ethyl (1R,5S)-3,6-diazabicyclo[3.2.1]octane-6-carboxylate (PubChem CID 58488104) has the molecular formula C9H16N2O2 and a molecular weight of 184.24 g/mol. Its IUPAC name is ethyl (1R,5S)-3,6-diazabicyclo[3.2.1]octane-6-carboxylate.

Molecular Properties

Compound Nameethyl (1R,5S)-3,6-diazabicyclo[3.2.1]octane-6-carboxylate
PubChem CID58488104
Molecular FormulaC9H16N2O2
Molecular Weight184.24 g/mol
Exact Mass184.12
IUPAC Nameethyl (1R,5S)-3,6-diazabicyclo[3.2.1]octane-6-carboxylate
SMILESCCOC(=O)N1C[C@H]2CNC[C@@H]1C2
InChIInChI=1S/C9H16N2O2/c1-2-13-9(12)11-6-7-3-8(11)5-10-4-7/h7-8,10H,2-6H2,1H3/t7-,8+/m1/s1
InChIKeyKPRQMXRQHIWWPE-SFYZADRCSA-N
XLogP0.44
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.24
LogP ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl (1R,5S)-3,6-diazabicyclo[3.2.1]octane-6-carboxylate?
The IUPAC name of ethyl (1R,5S)-3,6-diazabicyclo[3.2.1]octane-6-carboxylate (CID 58488104) is ethyl (1R,5S)-3,6-diazabicyclo[3.2.1]octane-6-carboxylate.
What is the SMILES notation for ethyl (1R,5S)-3,6-diazabicyclo[3.2.1]octane-6-carboxylate?
The canonical SMILES for ethyl (1R,5S)-3,6-diazabicyclo[3.2.1]octane-6-carboxylate is CCOC(=O)N1C[C@H]2CNC[C@@H]1C2.
What is the InChIKey of ethyl (1R,5S)-3,6-diazabicyclo[3.2.1]octane-6-carboxylate?
The InChIKey is KPRQMXRQHIWWPE-SFYZADRCSA-N. The full InChI is InChI=1S/C9H16N2O2/c1-2-13-9(12)11-6-7-3-8(11)5-10-4-7/h7-8,10H,2-6H2,1H3/t7-,8+/m1/s1.
What are the key properties of ethyl (1R,5S)-3,6-diazabicyclo[3.2.1]octane-6-carboxylate?
ethyl (1R,5S)-3,6-diazabicyclo[3.2.1]octane-6-carboxylate has a molecular weight of 184.24 g/mol, XLogP of 0.44, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,5S)-3,6-diazabicyclo[3.2.1]octane-6-carboxylate is sourced from PubChem (CID 58488104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).