ethyl (1R,4S,5S)-2-azabicyclo[2.1.1]hexane-5-carboxylate

C8H13NO2 — CID 167717775

IUPACethyl (1R,4S,5S)-2-azabicyclo[2.1.1]hexane-5-carboxylate
SMILESCCOC(=O)[C@H]1[C@H]2CN[C@@H]1C2
InChIInChI=1S/C8H13NO2/c1-2-11-8(10)7-5-3-6(7)9-4-5/h5-7,9H,2-4H2,1H3/t5-,6-,7+/m1/s1
InChIKeyCCNWXAPXSPNKKV-QYNIQEEDSA-N
MW155.20 g/mol
LogP0.16
Rot. Bonds2

About ethyl (1R,4S,5S)-2-azabicyclo[2.1.1]hexane-5-carboxylate

ethyl (1R,4S,5S)-2-azabicyclo[2.1.1]hexane-5-carboxylate (PubChem CID 167717775) has the molecular formula C8H13NO2 and a molecular weight of 155.20 g/mol. Its IUPAC name is ethyl (1R,4S,5S)-2-azabicyclo[2.1.1]hexane-5-carboxylate.

Molecular Properties

Compound Nameethyl (1R,4S,5S)-2-azabicyclo[2.1.1]hexane-5-carboxylate
PubChem CID167717775
Molecular FormulaC8H13NO2
Molecular Weight155.20 g/mol
Exact Mass155.09
IUPAC Nameethyl (1R,4S,5S)-2-azabicyclo[2.1.1]hexane-5-carboxylate
SMILESCCOC(=O)[C@H]1[C@H]2CN[C@@H]1C2
InChIInChI=1S/C8H13NO2/c1-2-11-8(10)7-5-3-6(7)9-4-5/h5-7,9H,2-4H2,1H3/t5-,6-,7+/m1/s1
InChIKeyCCNWXAPXSPNKKV-QYNIQEEDSA-N
XLogP0.16
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.20
LogP ≤ 50.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl (1R,4S,7S)-2-azabicyclo[2.2.1]heptane-7-carboxylate
CID 11423819
4-(2-azabicyclo[2.1.1]hexane-5-carbonyloxy)butyl 2-azabicyclo[2.1.1]hexane-5-carboxylate;3-(2-azabicyclo[2.1.1]hexane-5-carbonyloxy)propyl 2-azabicyclo[2.1.1]hexane-5-carboxylate;ethane
CID 177168791
amino 2-azabicyclo[2.1.1]hexane-5-carboxylate
CID 177168799
[4-(2-azabicyclo[2.1.1]hexane-5-carbonyloxy)cyclohexyl] 2-azabicyclo[2.1.1]hexane-5-carboxylate
CID 177168899
[3-(2-azabicyclo[2.1.1]hexane-5-carbonyloxy)cyclopentyl] 2-azabicyclo[2.1.1]hexane-5-carboxylate
CID 177168804
diethyl (1S,4R)-bicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 11107465
diethyl (1R,3R,4S)-bicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 58077966
diethyl (2R,3R)-bicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 59722419
ethyl (1R,5R)-3-azabicyclo[3.1.0]hexane-2-carboxylate
CID 54230986
[1-[2-(2-azabicyclo[2.1.1]hexane-5-carbonyloxy)-2-methylpropyl]sulfonyl-2-methylpropan-2-yl] 2-azabicyclo[2.1.1]hexane-5-carboxylate
CID 177168875
ethyl 2,3,4,4a,5,7,8,8a-octahydro-1H-pyrano[4,3-b]pyridine-3-carboxylate
CID 117272841
ethyl (1R,2R,3S,4R)-3-aminobicyclo[2.2.1]heptane-2-carboxylate
CID 98135731

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,4S,5S)-2-azabicyclo[2.1.1]hexane-5-carboxylate?
The IUPAC name of ethyl (1R,4S,5S)-2-azabicyclo[2.1.1]hexane-5-carboxylate (CID 167717775) is ethyl (1R,4S,5S)-2-azabicyclo[2.1.1]hexane-5-carboxylate.
What is the SMILES notation for ethyl (1R,4S,5S)-2-azabicyclo[2.1.1]hexane-5-carboxylate?
The canonical SMILES for ethyl (1R,4S,5S)-2-azabicyclo[2.1.1]hexane-5-carboxylate is CCOC(=O)[C@H]1[C@H]2CN[C@@H]1C2.
What is the InChIKey of ethyl (1R,4S,5S)-2-azabicyclo[2.1.1]hexane-5-carboxylate?
The InChIKey is CCNWXAPXSPNKKV-QYNIQEEDSA-N. The full InChI is InChI=1S/C8H13NO2/c1-2-11-8(10)7-5-3-6(7)9-4-5/h5-7,9H,2-4H2,1H3/t5-,6-,7+/m1/s1.
What are the key properties of ethyl (1R,4S,5S)-2-azabicyclo[2.1.1]hexane-5-carboxylate?
ethyl (1R,4S,5S)-2-azabicyclo[2.1.1]hexane-5-carboxylate has a molecular weight of 155.20 g/mol, XLogP of 0.16, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,4S,5S)-2-azabicyclo[2.1.1]hexane-5-carboxylate is sourced from PubChem (CID 167717775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).