methyl (5R)-3-benzoyloxy-6-methyl-6-azabicyclo[3.2.1]octane-2-carboxylate

C17H21NO4 — CID 59919714

IUPACmethyl (5R)-3-benzoyloxy-6-methyl-6-azabicyclo[3.2.1]octane-2-carboxylate
SMILESCOC(=O)C1C2C[C@H](CC1OC(=O)c1ccccc1)N(C)C2
InChIInChI=1S/C17H21NO4/c1-18-10-12-8-13(18)9-14(15(12)17(20)21-2)22-16(19)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3/t12?,13-,14?,15?/m1/s1
InChIKeyFGKQYNJRELOUSU-MXTXEEQBSA-N
MW303.36 g/mol
LogP1.73
Rot. Bonds3

About methyl (5R)-3-benzoyloxy-6-methyl-6-azabicyclo[3.2.1]octane-2-carboxylate

methyl (5R)-3-benzoyloxy-6-methyl-6-azabicyclo[3.2.1]octane-2-carboxylate (PubChem CID 59919714) has the molecular formula C17H21NO4 and a molecular weight of 303.36 g/mol. Its IUPAC name is methyl (5R)-3-benzoyloxy-6-methyl-6-azabicyclo[3.2.1]octane-2-carboxylate.

Molecular Properties

Compound Namemethyl (5R)-3-benzoyloxy-6-methyl-6-azabicyclo[3.2.1]octane-2-carboxylate
PubChem CID59919714
Molecular FormulaC17H21NO4
Molecular Weight303.36 g/mol
Exact Mass303.15
IUPAC Namemethyl (5R)-3-benzoyloxy-6-methyl-6-azabicyclo[3.2.1]octane-2-carboxylate
SMILESCOC(=O)C1C2C[C@H](CC1OC(=O)c1ccccc1)N(C)C2
InChIInChI=1S/C17H21NO4/c1-18-10-12-8-13(18)9-14(15(12)17(20)21-2)22-16(19)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3/t12?,13-,14?,15?/m1/s1
InChIKeyFGKQYNJRELOUSU-MXTXEEQBSA-N
XLogP1.73
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl (5R)-3-benzoyloxy-6-methyl-6-azabicyclo[3.2.1]octane-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
methyl 3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate;sulfuric acid
CID 67574114
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
methyl 3-benzoyloxy-8-azabicyclo[3.2.1]octane-2-carboxylate;hydrochloride
CID 22336410
2-amino-2-methylpropan-1-ol;methyl (2R,3S)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 174952043
methyl (2R,3S)-3-benzoyloxy-8-prop-2-ynyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 130352578

Frequently Asked Questions

What is the IUPAC name of methyl (5R)-3-benzoyloxy-6-methyl-6-azabicyclo[3.2.1]octane-2-carboxylate?
The IUPAC name of methyl (5R)-3-benzoyloxy-6-methyl-6-azabicyclo[3.2.1]octane-2-carboxylate (CID 59919714) is methyl (5R)-3-benzoyloxy-6-methyl-6-azabicyclo[3.2.1]octane-2-carboxylate.
What is the SMILES notation for methyl (5R)-3-benzoyloxy-6-methyl-6-azabicyclo[3.2.1]octane-2-carboxylate?
The canonical SMILES for methyl (5R)-3-benzoyloxy-6-methyl-6-azabicyclo[3.2.1]octane-2-carboxylate is COC(=O)C1C2C[C@H](CC1OC(=O)c1ccccc1)N(C)C2.
What is the InChIKey of methyl (5R)-3-benzoyloxy-6-methyl-6-azabicyclo[3.2.1]octane-2-carboxylate?
The InChIKey is FGKQYNJRELOUSU-MXTXEEQBSA-N. The full InChI is InChI=1S/C17H21NO4/c1-18-10-12-8-13(18)9-14(15(12)17(20)21-2)22-16(19)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3/t12?,13-,14?,15?/m1/s1.
What are the key properties of methyl (5R)-3-benzoyloxy-6-methyl-6-azabicyclo[3.2.1]octane-2-carboxylate?
methyl (5R)-3-benzoyloxy-6-methyl-6-azabicyclo[3.2.1]octane-2-carboxylate has a molecular weight of 303.36 g/mol, XLogP of 1.73, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5R)-3-benzoyloxy-6-methyl-6-azabicyclo[3.2.1]octane-2-carboxylate is sourced from PubChem (CID 59919714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).