(1S,3R,4R)-2-azoniabicyclo[2.2.1]heptane-3-carboxylate

C7H11NO2 — CID 11885573

IUPAC(1S,3R,4R)-2-azoniabicyclo[2.2.1]heptane-3-carboxylate
SMILESO=C([O-])[C@@H]1[NH2+][C@H]2CC[C@@H]1C2
InChIInChI=1S/C7H11NO2/c9-7(10)6-4-1-2-5(3-4)8-6/h4-6,8H,1-3H2,(H,9,10)/t4-,5+,6-/m1/s1
InChIKeyBMVVXSIHLQYXJJ-NGJCXOISSA-N
MW141.17 g/mol
LogP-2.15
Rot. Bonds1

About (1S,3R,4R)-2-azoniabicyclo[2.2.1]heptane-3-carboxylate

(1S,3R,4R)-2-azoniabicyclo[2.2.1]heptane-3-carboxylate (PubChem CID 11885573) has the molecular formula C7H11NO2 and a molecular weight of 141.17 g/mol. Its IUPAC name is (1S,3R,4R)-2-azoniabicyclo[2.2.1]heptane-3-carboxylate.

Molecular Properties

Compound Name(1S,3R,4R)-2-azoniabicyclo[2.2.1]heptane-3-carboxylate
PubChem CID11885573
Molecular FormulaC7H11NO2
Molecular Weight141.17 g/mol
Exact Mass141.08
IUPAC Name(1S,3R,4R)-2-azoniabicyclo[2.2.1]heptane-3-carboxylate
SMILESO=C([O-])[C@@H]1[NH2+][C@H]2CC[C@@H]1C2
InChIInChI=1S/C7H11NO2/c9-7(10)6-4-1-2-5(3-4)8-6/h4-6,8H,1-3H2,(H,9,10)/t4-,5+,6-/m1/s1
InChIKeyBMVVXSIHLQYXJJ-NGJCXOISSA-N
XLogP-2.15
TPSA56.74 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.17
LogP ≤ 5-2.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,4R)-2-azoniabicyclo[2.2.1]heptane-3-carboxylate?
The IUPAC name of (1S,3R,4R)-2-azoniabicyclo[2.2.1]heptane-3-carboxylate (CID 11885573) is (1S,3R,4R)-2-azoniabicyclo[2.2.1]heptane-3-carboxylate.
What is the SMILES notation for (1S,3R,4R)-2-azoniabicyclo[2.2.1]heptane-3-carboxylate?
The canonical SMILES for (1S,3R,4R)-2-azoniabicyclo[2.2.1]heptane-3-carboxylate is O=C([O-])[C@@H]1[NH2+][C@H]2CC[C@@H]1C2.
What is the InChIKey of (1S,3R,4R)-2-azoniabicyclo[2.2.1]heptane-3-carboxylate?
The InChIKey is BMVVXSIHLQYXJJ-NGJCXOISSA-N. The full InChI is InChI=1S/C7H11NO2/c9-7(10)6-4-1-2-5(3-4)8-6/h4-6,8H,1-3H2,(H,9,10)/t4-,5+,6-/m1/s1.
What are the key properties of (1S,3R,4R)-2-azoniabicyclo[2.2.1]heptane-3-carboxylate?
(1S,3R,4R)-2-azoniabicyclo[2.2.1]heptane-3-carboxylate has a molecular weight of 141.17 g/mol, XLogP of -2.15, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,4R)-2-azoniabicyclo[2.2.1]heptane-3-carboxylate is sourced from PubChem (CID 11885573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).