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

C16H20ClNO4 — CID 3046136

IUPACmethyl (1R,2R,3S,5S)-3-benzoyloxy-8-azabicyclo[3.2.1]octane-2-carboxylate;hydrochloride
SMILESCOC(=O)[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@@H]2CC[C@H]1N2.Cl
InChIInChI=1S/C16H19NO4.ClH/c1-20-16(19)14-12-8-7-11(17-12)9-13(14)21-15(18)10-5-3-2-4-6-10;/h2-6,11-14,17H,7-9H2,1H3;1H/t11-,12+,13-,14+;/m0./s1
InChIKeyRIPPXFWUYXTRNJ-BHARVXRSSA-N
MW325.79 g/mol
LogP1.95
Rot. Bonds3

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

methyl (1R,2R,3S,5S)-3-benzoyloxy-8-azabicyclo[3.2.1]octane-2-carboxylate;hydrochloride (PubChem CID 3046136) has the molecular formula C16H20ClNO4 and a molecular weight of 325.79 g/mol. Its IUPAC name is methyl (1R,2R,3S,5S)-3-benzoyloxy-8-azabicyclo[3.2.1]octane-2-carboxylate;hydrochloride.

Molecular Properties

Compound Namemethyl (1R,2R,3S,5S)-3-benzoyloxy-8-azabicyclo[3.2.1]octane-2-carboxylate;hydrochloride
PubChem CID3046136
Molecular FormulaC16H20ClNO4
Molecular Weight325.79 g/mol
Exact Mass325.11
IUPAC Namemethyl (1R,2R,3S,5S)-3-benzoyloxy-8-azabicyclo[3.2.1]octane-2-carboxylate;hydrochloride
SMILESCOC(=O)[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@@H]2CC[C@H]1N2.Cl
InChIInChI=1S/C16H19NO4.ClH/c1-20-16(19)14-12-8-7-11(17-12)9-13(14)21-15(18)10-5-3-2-4-6-10;/h2-6,11-14,17H,7-9H2,1H3;1H/t11-,12+,13-,14+;/m0./s1
InChIKeyRIPPXFWUYXTRNJ-BHARVXRSSA-N
XLogP1.95
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.79
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl (1R,2R,3S,5S)-3-benzoyloxy-8-azabicyclo[3.2.1]octane-2-carboxylate;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,2R,3S,5S)-3-benzoyloxy-8-azabicyclo[3.2.1]octane-2-carboxylate;hydrochloride?
The IUPAC name of methyl (1R,2R,3S,5S)-3-benzoyloxy-8-azabicyclo[3.2.1]octane-2-carboxylate;hydrochloride (CID 3046136) is methyl (1R,2R,3S,5S)-3-benzoyloxy-8-azabicyclo[3.2.1]octane-2-carboxylate;hydrochloride.
What is the SMILES notation for methyl (1R,2R,3S,5S)-3-benzoyloxy-8-azabicyclo[3.2.1]octane-2-carboxylate;hydrochloride?
The canonical SMILES for methyl (1R,2R,3S,5S)-3-benzoyloxy-8-azabicyclo[3.2.1]octane-2-carboxylate;hydrochloride is COC(=O)[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@@H]2CC[C@H]1N2.Cl.
What is the InChIKey of methyl (1R,2R,3S,5S)-3-benzoyloxy-8-azabicyclo[3.2.1]octane-2-carboxylate;hydrochloride?
The InChIKey is RIPPXFWUYXTRNJ-BHARVXRSSA-N. The full InChI is InChI=1S/C16H19NO4.ClH/c1-20-16(19)14-12-8-7-11(17-12)9-13(14)21-15(18)10-5-3-2-4-6-10;/h2-6,11-14,17H,7-9H2,1H3;1H/t11-,12+,13-,14+;/m0./s1.
What are the key properties of methyl (1R,2R,3S,5S)-3-benzoyloxy-8-azabicyclo[3.2.1]octane-2-carboxylate;hydrochloride?
methyl (1R,2R,3S,5S)-3-benzoyloxy-8-azabicyclo[3.2.1]octane-2-carboxylate;hydrochloride has a molecular weight of 325.79 g/mol, XLogP of 1.95, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2R,3S,5S)-3-benzoyloxy-8-azabicyclo[3.2.1]octane-2-carboxylate;hydrochloride is sourced from PubChem (CID 3046136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).