sodium (1R,2S,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate

C8H12NNaO2 — CID 163283385

IUPACsodium (1R,2S,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate
SMILESCC1(C)[C@@H]2[C@@H](C(=O)[O-])NC[C@@H]21.[Na+]
InChIInChI=1S/C8H13NO2.Na/c1-8(2)4-3-9-6(5(4)8)7(10)11;/h4-6,9H,3H2,1-2H3,(H,10,11);/q;+1/p-1/t4-,5-,6-;/m0./s1
InChIKeyCOKOUMLQYNAFNZ-YCLXABBFSA-M
MW177.18 g/mol
LogP-4.02
Rot. Bonds1

About sodium (1R,2S,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate

sodium (1R,2S,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate (PubChem CID 163283385) has the molecular formula C8H12NNaO2 and a molecular weight of 177.18 g/mol. Its IUPAC name is sodium (1R,2S,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate.

Molecular Properties

Compound Namesodium (1R,2S,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate
PubChem CID163283385
Molecular FormulaC8H12NNaO2
Molecular Weight177.18 g/mol
Exact Mass177.08
IUPAC Namesodium (1R,2S,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate
SMILESCC1(C)[C@@H]2[C@@H](C(=O)[O-])NC[C@@H]21.[Na+]
InChIInChI=1S/C8H13NO2.Na/c1-8(2)4-3-9-6(5(4)8)7(10)11;/h4-6,9H,3H2,1-2H3,(H,10,11);/q;+1/p-1/t4-,5-,6-;/m0./s1
InChIKeyCOKOUMLQYNAFNZ-YCLXABBFSA-M
XLogP-4.02
TPSA52.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.18
LogP ≤ 5-4.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of sodium (1R,2S,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate?
The IUPAC name of sodium (1R,2S,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate (CID 163283385) is sodium (1R,2S,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate.
What is the SMILES notation for sodium (1R,2S,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate?
The canonical SMILES for sodium (1R,2S,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate is CC1(C)[C@@H]2[C@@H](C(=O)[O-])NC[C@@H]21.[Na+].
What is the InChIKey of sodium (1R,2S,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate?
The InChIKey is COKOUMLQYNAFNZ-YCLXABBFSA-M. The full InChI is InChI=1S/C8H13NO2.Na/c1-8(2)4-3-9-6(5(4)8)7(10)11;/h4-6,9H,3H2,1-2H3,(H,10,11);/q;+1/p-1/t4-,5-,6-;/m0./s1.
What are the key properties of sodium (1R,2S,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate?
sodium (1R,2S,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate has a molecular weight of 177.18 g/mol, XLogP of -4.02, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (1R,2S,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate is sourced from PubChem (CID 163283385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).