(1R,2R,3S,5S)-3-benzoyloxy-8-methyl-8-azoniabicyclo[3.2.1]octane-2-carboxylate

C16H19NO4 — CID 24916772

IUPAC(1R,2R,3S,5S)-3-benzoyloxy-8-methyl-8-azoniabicyclo[3.2.1]octane-2-carboxylate
SMILESC[NH+]1[C@H]2CC[C@@H]1[C@@H](C(=O)[O-])[C@@H](OC(=O)c1ccccc1)C2
InChIInChI=1S/C16H19NO4/c1-17-11-7-8-12(17)14(15(18)19)13(9-11)21-16(20)10-5-3-2-4-6-10/h2-6,11-14H,7-9H2,1H3,(H,18,19)/t11-,12+,13-,14+/m0/s1
InChIKeyGVGYEFKIHJTNQZ-RFQIPJPRSA-N
MW289.33 g/mol
LogP-0.97
Rot. Bonds3

About (1R,2R,3S,5S)-3-benzoyloxy-8-methyl-8-azoniabicyclo[3.2.1]octane-2-carboxylate

(1R,2R,3S,5S)-3-benzoyloxy-8-methyl-8-azoniabicyclo[3.2.1]octane-2-carboxylate (PubChem CID 24916772) has the molecular formula C16H19NO4 and a molecular weight of 289.33 g/mol. Its IUPAC name is (1R,2R,3S,5S)-3-benzoyloxy-8-methyl-8-azoniabicyclo[3.2.1]octane-2-carboxylate.

Molecular Properties

Compound Name(1R,2R,3S,5S)-3-benzoyloxy-8-methyl-8-azoniabicyclo[3.2.1]octane-2-carboxylate
PubChem CID24916772
Molecular FormulaC16H19NO4
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC Name(1R,2R,3S,5S)-3-benzoyloxy-8-methyl-8-azoniabicyclo[3.2.1]octane-2-carboxylate
SMILESC[NH+]1[C@H]2CC[C@@H]1[C@@H](C(=O)[O-])[C@@H](OC(=O)c1ccccc1)C2
InChIInChI=1S/C16H19NO4/c1-17-11-7-8-12(17)14(15(18)19)13(9-11)21-16(20)10-5-3-2-4-6-10/h2-6,11-14H,7-9H2,1H3,(H,18,19)/t11-,12+,13-,14+/m0/s1
InChIKeyGVGYEFKIHJTNQZ-RFQIPJPRSA-N
XLogP-0.97
TPSA70.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 5-0.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,5S)-3-benzoyloxy-8-methyl-8-azoniabicyclo[3.2.1]octane-2-carboxylate?
The IUPAC name of (1R,2R,3S,5S)-3-benzoyloxy-8-methyl-8-azoniabicyclo[3.2.1]octane-2-carboxylate (CID 24916772) is (1R,2R,3S,5S)-3-benzoyloxy-8-methyl-8-azoniabicyclo[3.2.1]octane-2-carboxylate.
What is the SMILES notation for (1R,2R,3S,5S)-3-benzoyloxy-8-methyl-8-azoniabicyclo[3.2.1]octane-2-carboxylate?
The canonical SMILES for (1R,2R,3S,5S)-3-benzoyloxy-8-methyl-8-azoniabicyclo[3.2.1]octane-2-carboxylate is C[NH+]1[C@H]2CC[C@@H]1[C@@H](C(=O)[O-])[C@@H](OC(=O)c1ccccc1)C2.
What is the InChIKey of (1R,2R,3S,5S)-3-benzoyloxy-8-methyl-8-azoniabicyclo[3.2.1]octane-2-carboxylate?
The InChIKey is GVGYEFKIHJTNQZ-RFQIPJPRSA-N. The full InChI is InChI=1S/C16H19NO4/c1-17-11-7-8-12(17)14(15(18)19)13(9-11)21-16(20)10-5-3-2-4-6-10/h2-6,11-14H,7-9H2,1H3,(H,18,19)/t11-,12+,13-,14+/m0/s1.
What are the key properties of (1R,2R,3S,5S)-3-benzoyloxy-8-methyl-8-azoniabicyclo[3.2.1]octane-2-carboxylate?
(1R,2R,3S,5S)-3-benzoyloxy-8-methyl-8-azoniabicyclo[3.2.1]octane-2-carboxylate has a molecular weight of 289.33 g/mol, XLogP of -0.97, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S,5S)-3-benzoyloxy-8-methyl-8-azoniabicyclo[3.2.1]octane-2-carboxylate is sourced from PubChem (CID 24916772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).