methyl 3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate;sulfuric acid

C17H23NO8S — CID 67574114

IUPACmethyl 3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate;sulfuric acid
SMILESCOC(=O)C1C(OC(=O)c2ccccc2)CC2CCC1N2C.O=S(=O)(O)O
InChIInChI=1S/C17H21NO4.H2O4S/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11;1-5(2,3)4/h3-7,12-15H,8-10H2,1-2H3;(H2,1,2,3,4)
InChIKeyOHOXZHVORBDIEV-UHFFFAOYSA-N
MW401.44 g/mol
LogP1.21
Rot. Bonds3

About methyl 3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate;sulfuric acid

methyl 3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate;sulfuric acid (PubChem CID 67574114) has the molecular formula C17H23NO8S and a molecular weight of 401.44 g/mol. Its IUPAC name is methyl 3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate;sulfuric acid.

Molecular Properties

Compound Namemethyl 3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate;sulfuric acid
PubChem CID67574114
Molecular FormulaC17H23NO8S
Molecular Weight401.44 g/mol
Exact Mass401.11
IUPAC Namemethyl 3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate;sulfuric acid
SMILESCOC(=O)C1C(OC(=O)c2ccccc2)CC2CCC1N2C.O=S(=O)(O)O
InChIInChI=1S/C17H21NO4.H2O4S/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11;1-5(2,3)4/h3-7,12-15H,8-10H2,1-2H3;(H2,1,2,3,4)
InChIKeyOHOXZHVORBDIEV-UHFFFAOYSA-N
XLogP1.21
TPSA130.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.44
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

methyl (1R,2S,3S,5S)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 644005
methyl (3S)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 5315982
CID 87317016
CID 87317016
cobalt;methyl (1R,2R,3S,5S)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 69019997
(2R,3S)-3-((1,2,3,4,5,6-13C6)cyclohexatrienecarbonyloxy)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid;methyl (2R,3S)-3-((1,2,3,4,5,6-13C6)cyclohexatrienecarbonyloxy)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 159379314
ethanol;methyl (1R,2R,3S,5S)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 69027756
methyl 3-benzoyloxy-8-(deuteriomethyl)-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 54559878
methyl (1R,2S,3S,5S)-3-benzoyloxy-8-(trideuteriomethyl)-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 171381176
2-amino-2-methylpropan-1-ol;methyl (2R,3S)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 174952043
(1S,2R,3S,5R)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid
CID 6541386
methyl (1S,2R,3S,5S)-3-(2-hydroxybenzoyl)oxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 165363645
methyl (1R,2R,3S,5S)-3-(2-iodobenzoyl)oxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 14651441

Frequently Asked Questions

What is the IUPAC name of methyl 3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate;sulfuric acid?
The IUPAC name of methyl 3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate;sulfuric acid (CID 67574114) is methyl 3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate;sulfuric acid.
What is the SMILES notation for methyl 3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate;sulfuric acid?
The canonical SMILES for methyl 3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate;sulfuric acid is COC(=O)C1C(OC(=O)c2ccccc2)CC2CCC1N2C.O=S(=O)(O)O.
What is the InChIKey of methyl 3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate;sulfuric acid?
The InChIKey is OHOXZHVORBDIEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO4.H2O4S/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11;1-5(2,3)4/h3-7,12-15H,8-10H2,1-2H3;(H2,1,2,3,4).
What are the key properties of methyl 3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate;sulfuric acid?
methyl 3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate;sulfuric acid has a molecular weight of 401.44 g/mol, XLogP of 1.21, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate;sulfuric acid is sourced from PubChem (CID 67574114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).