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

C9H16NO2+ — CID 58606199

IUPACmethyl (1R,2S,5S)-6,6-dimethyl-3-azoniabicyclo[3.1.0]hexane-2-carboxylate
SMILESCOC(=O)[C@H]1[NH2+]C[C@H]2[C@@H]1C2(C)C
InChIInChI=1S/C9H15NO2/c1-9(2)5-4-10-7(6(5)9)8(11)12-3/h5-7,10H,4H2,1-3H3/p+1/t5-,6-,7-/m0/s1
InChIKeyKCIDWDVSBWPHLH-ACZMJKKPSA-O
MW170.23 g/mol
LogP-0.62
Rot. Bonds1

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

methyl (1R,2S,5S)-6,6-dimethyl-3-azoniabicyclo[3.1.0]hexane-2-carboxylate (PubChem CID 58606199) has the molecular formula C9H16NO2+ and a molecular weight of 170.23 g/mol. Its IUPAC name is methyl (1R,2S,5S)-6,6-dimethyl-3-azoniabicyclo[3.1.0]hexane-2-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2S,5S)-6,6-dimethyl-3-azoniabicyclo[3.1.0]hexane-2-carboxylate
PubChem CID58606199
Molecular FormulaC9H16NO2+
Molecular Weight170.23 g/mol
Exact Mass170.12
IUPAC Namemethyl (1R,2S,5S)-6,6-dimethyl-3-azoniabicyclo[3.1.0]hexane-2-carboxylate
SMILESCOC(=O)[C@H]1[NH2+]C[C@H]2[C@@H]1C2(C)C
InChIInChI=1S/C9H15NO2/c1-9(2)5-4-10-7(6(5)9)8(11)12-3/h5-7,10H,4H2,1-3H3/p+1/t5-,6-,7-/m0/s1
InChIKeyKCIDWDVSBWPHLH-ACZMJKKPSA-O
XLogP-0.62
TPSA42.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.23
LogP ≤ 5-0.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,2S,5S)-6,6-dimethyl-3-azoniabicyclo[3.1.0]hexane-2-carboxylate?
The IUPAC name of methyl (1R,2S,5S)-6,6-dimethyl-3-azoniabicyclo[3.1.0]hexane-2-carboxylate (CID 58606199) is methyl (1R,2S,5S)-6,6-dimethyl-3-azoniabicyclo[3.1.0]hexane-2-carboxylate.
What is the SMILES notation for methyl (1R,2S,5S)-6,6-dimethyl-3-azoniabicyclo[3.1.0]hexane-2-carboxylate?
The canonical SMILES for methyl (1R,2S,5S)-6,6-dimethyl-3-azoniabicyclo[3.1.0]hexane-2-carboxylate is COC(=O)[C@H]1[NH2+]C[C@H]2[C@@H]1C2(C)C.
What is the InChIKey of methyl (1R,2S,5S)-6,6-dimethyl-3-azoniabicyclo[3.1.0]hexane-2-carboxylate?
The InChIKey is KCIDWDVSBWPHLH-ACZMJKKPSA-O. The full InChI is InChI=1S/C9H15NO2/c1-9(2)5-4-10-7(6(5)9)8(11)12-3/h5-7,10H,4H2,1-3H3/p+1/t5-,6-,7-/m0/s1.
What are the key properties of methyl (1R,2S,5S)-6,6-dimethyl-3-azoniabicyclo[3.1.0]hexane-2-carboxylate?
methyl (1R,2S,5S)-6,6-dimethyl-3-azoniabicyclo[3.1.0]hexane-2-carboxylate has a molecular weight of 170.23 g/mol, XLogP of -0.62, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2S,5S)-6,6-dimethyl-3-azoniabicyclo[3.1.0]hexane-2-carboxylate is sourced from PubChem (CID 58606199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).