ethyl (1R,2S,5S)-3,8-diazabicyclo[3.2.1]octane-2-carboxylate

C9H16N2O2 — CID 150564120

IUPACethyl (1R,2S,5S)-3,8-diazabicyclo[3.2.1]octane-2-carboxylate
SMILESCCOC(=O)[C@H]1NC[C@@H]2CC[C@H]1N2
InChIInChI=1S/C9H16N2O2/c1-2-13-9(12)8-7-4-3-6(11-7)5-10-8/h6-8,10-11H,2-5H2,1H3/t6-,7+,8-/m0/s1
InChIKeyIKLWMGYYEJDWTG-RNJXMRFFSA-N
MW184.24 g/mol
LogP-0.36
Rot. Bonds2

About ethyl (1R,2S,5S)-3,8-diazabicyclo[3.2.1]octane-2-carboxylate

ethyl (1R,2S,5S)-3,8-diazabicyclo[3.2.1]octane-2-carboxylate (PubChem CID 150564120) has the molecular formula C9H16N2O2 and a molecular weight of 184.24 g/mol. Its IUPAC name is ethyl (1R,2S,5S)-3,8-diazabicyclo[3.2.1]octane-2-carboxylate.

Molecular Properties

Compound Nameethyl (1R,2S,5S)-3,8-diazabicyclo[3.2.1]octane-2-carboxylate
PubChem CID150564120
Molecular FormulaC9H16N2O2
Molecular Weight184.24 g/mol
Exact Mass184.12
IUPAC Nameethyl (1R,2S,5S)-3,8-diazabicyclo[3.2.1]octane-2-carboxylate
SMILESCCOC(=O)[C@H]1NC[C@@H]2CC[C@H]1N2
InChIInChI=1S/C9H16N2O2/c1-2-13-9(12)8-7-4-3-6(11-7)5-10-8/h6-8,10-11H,2-5H2,1H3/t6-,7+,8-/m0/s1
InChIKeyIKLWMGYYEJDWTG-RNJXMRFFSA-N
XLogP-0.36
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.24
LogP ≤ 5-0.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3,8-diazabicyclo[3.2.1]octane-2-carboxylate;dihydrochloride
CID 171329342
ethyl (3aS,4R,6aR)-1,2,3,3a,4,5,6,6a-octahydropyrrolo[2,3-c]pyrrole-4-carboxylate
CID 170446159
ethyl (1R,5R)-3-azabicyclo[3.1.0]hexane-2-carboxylate
CID 54230986
ethyl (3S,6aR)-6-hydroxy-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxylate
CID 147696078
ethyl (3S,3aS,6R,6aR)-6-amino-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxylate
CID 178194779
ethyl (1R,4S,7S)-2-azabicyclo[2.2.1]heptane-7-carboxylate
CID 11423819
ethyl (1S,3S,4R,6S)-6-hydroxy-2-azabicyclo[2.2.2]octane-3-carboxylate
CID 153347708
diethyl (2S,3S)-pyrrolidine-2,3-dicarboxylate
CID 99768949
ethyl (2S,3S)-3-methylpyrrolidine-2-carboxylate
CID 45115923
ethyl (1R,3S,4S)-5,5-difluoro-2-azabicyclo[2.2.2]octane-3-carboxylate
CID 141191763
diethyl pyrrolidine-2,5-dicarboxylate
CID 13228037
ethyl (3S,3aS,6R,6aR)-6-hydroxy-6-methyl-2,3,3a,4,5,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate
CID 59519757

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,2S,5S)-3,8-diazabicyclo[3.2.1]octane-2-carboxylate?
The IUPAC name of ethyl (1R,2S,5S)-3,8-diazabicyclo[3.2.1]octane-2-carboxylate (CID 150564120) is ethyl (1R,2S,5S)-3,8-diazabicyclo[3.2.1]octane-2-carboxylate.
What is the SMILES notation for ethyl (1R,2S,5S)-3,8-diazabicyclo[3.2.1]octane-2-carboxylate?
The canonical SMILES for ethyl (1R,2S,5S)-3,8-diazabicyclo[3.2.1]octane-2-carboxylate is CCOC(=O)[C@H]1NC[C@@H]2CC[C@H]1N2.
What is the InChIKey of ethyl (1R,2S,5S)-3,8-diazabicyclo[3.2.1]octane-2-carboxylate?
The InChIKey is IKLWMGYYEJDWTG-RNJXMRFFSA-N. The full InChI is InChI=1S/C9H16N2O2/c1-2-13-9(12)8-7-4-3-6(11-7)5-10-8/h6-8,10-11H,2-5H2,1H3/t6-,7+,8-/m0/s1.
What are the key properties of ethyl (1R,2S,5S)-3,8-diazabicyclo[3.2.1]octane-2-carboxylate?
ethyl (1R,2S,5S)-3,8-diazabicyclo[3.2.1]octane-2-carboxylate has a molecular weight of 184.24 g/mol, XLogP of -0.36, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,2S,5S)-3,8-diazabicyclo[3.2.1]octane-2-carboxylate is sourced from PubChem (CID 150564120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).