(1S,3R,6S,7R)-6,7-dimethyl-4-azoniatricyclo[4.3.0.03,7]nonane-3-carboxylate

C11H17NO2 — CID 23309987

IUPAC(1S,3R,6S,7R)-6,7-dimethyl-4-azoniatricyclo[4.3.0.03,7]nonane-3-carboxylate
SMILESC[C@]12CC[C@H]3C[C@@]1(C(=O)[O-])[NH2+]C[C@@]32C
InChIInChI=1S/C11H17NO2/c1-9-6-12-11(8(13)14)5-7(9)3-4-10(9,11)2/h7,12H,3-6H2,1-2H3,(H,13,14)/t7-,9-,10+,11-/m0/s1
InChIKeyNLVKXUMJDTWACF-BBHBSTQDSA-N
MW195.26 g/mol
LogP-1.12
Rot. Bonds1

About (1S,3R,6S,7R)-6,7-dimethyl-4-azoniatricyclo[4.3.0.03,7]nonane-3-carboxylate

(1S,3R,6S,7R)-6,7-dimethyl-4-azoniatricyclo[4.3.0.03,7]nonane-3-carboxylate (PubChem CID 23309987) has the molecular formula C11H17NO2 and a molecular weight of 195.26 g/mol. Its IUPAC name is (1S,3R,6S,7R)-6,7-dimethyl-4-azoniatricyclo[4.3.0.03,7]nonane-3-carboxylate.

Molecular Properties

Compound Name(1S,3R,6S,7R)-6,7-dimethyl-4-azoniatricyclo[4.3.0.03,7]nonane-3-carboxylate
PubChem CID23309987
Molecular FormulaC11H17NO2
Molecular Weight195.26 g/mol
Exact Mass195.13
IUPAC Name(1S,3R,6S,7R)-6,7-dimethyl-4-azoniatricyclo[4.3.0.03,7]nonane-3-carboxylate
SMILESC[C@]12CC[C@H]3C[C@@]1(C(=O)[O-])[NH2+]C[C@@]32C
InChIInChI=1S/C11H17NO2/c1-9-6-12-11(8(13)14)5-7(9)3-4-10(9,11)2/h7,12H,3-6H2,1-2H3,(H,13,14)/t7-,9-,10+,11-/m0/s1
InChIKeyNLVKXUMJDTWACF-BBHBSTQDSA-N
XLogP-1.12
TPSA56.74 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.26
LogP ≤ 5-1.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,6S,7R)-6,7-dimethyl-4-azoniatricyclo[4.3.0.03,7]nonane-3-carboxylate?
The IUPAC name of (1S,3R,6S,7R)-6,7-dimethyl-4-azoniatricyclo[4.3.0.03,7]nonane-3-carboxylate (CID 23309987) is (1S,3R,6S,7R)-6,7-dimethyl-4-azoniatricyclo[4.3.0.03,7]nonane-3-carboxylate.
What is the SMILES notation for (1S,3R,6S,7R)-6,7-dimethyl-4-azoniatricyclo[4.3.0.03,7]nonane-3-carboxylate?
The canonical SMILES for (1S,3R,6S,7R)-6,7-dimethyl-4-azoniatricyclo[4.3.0.03,7]nonane-3-carboxylate is C[C@]12CC[C@H]3C[C@@]1(C(=O)[O-])[NH2+]C[C@@]32C.
What is the InChIKey of (1S,3R,6S,7R)-6,7-dimethyl-4-azoniatricyclo[4.3.0.03,7]nonane-3-carboxylate?
The InChIKey is NLVKXUMJDTWACF-BBHBSTQDSA-N. The full InChI is InChI=1S/C11H17NO2/c1-9-6-12-11(8(13)14)5-7(9)3-4-10(9,11)2/h7,12H,3-6H2,1-2H3,(H,13,14)/t7-,9-,10+,11-/m0/s1.
What are the key properties of (1S,3R,6S,7R)-6,7-dimethyl-4-azoniatricyclo[4.3.0.03,7]nonane-3-carboxylate?
(1S,3R,6S,7R)-6,7-dimethyl-4-azoniatricyclo[4.3.0.03,7]nonane-3-carboxylate has a molecular weight of 195.26 g/mol, XLogP of -1.12, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,6S,7R)-6,7-dimethyl-4-azoniatricyclo[4.3.0.03,7]nonane-3-carboxylate is sourced from PubChem (CID 23309987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).