methyl 8-benzoyl-3-hydroxy-8-azabicyclo[3.2.1]octane-2-carboxylate

C16H19NO4 — CID 21155606

IUPACmethyl 8-benzoyl-3-hydroxy-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILESCOC(=O)C1C(O)CC2CCC1N2C(=O)c1ccccc1
InChIInChI=1S/C16H19NO4/c1-21-16(20)14-12-8-7-11(9-13(14)18)17(12)15(19)10-5-3-2-4-6-10/h2-6,11-14,18H,7-9H2,1H3
InChIKeyURXYIRIDLDBRPB-UHFFFAOYSA-N
MW289.33 g/mol
LogP1.21
Rot. Bonds2

About methyl 8-benzoyl-3-hydroxy-8-azabicyclo[3.2.1]octane-2-carboxylate

methyl 8-benzoyl-3-hydroxy-8-azabicyclo[3.2.1]octane-2-carboxylate (PubChem CID 21155606) has the molecular formula C16H19NO4 and a molecular weight of 289.33 g/mol. Its IUPAC name is methyl 8-benzoyl-3-hydroxy-8-azabicyclo[3.2.1]octane-2-carboxylate.

Molecular Properties

Compound Namemethyl 8-benzoyl-3-hydroxy-8-azabicyclo[3.2.1]octane-2-carboxylate
PubChem CID21155606
Molecular FormulaC16H19NO4
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC Namemethyl 8-benzoyl-3-hydroxy-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILESCOC(=O)C1C(O)CC2CCC1N2C(=O)c1ccccc1
InChIInChI=1S/C16H19NO4/c1-21-16(20)14-12-8-7-11(9-13(14)18)17(12)15(19)10-5-3-2-4-6-10/h2-6,11-14,18H,7-9H2,1H3
InChIKeyURXYIRIDLDBRPB-UHFFFAOYSA-N
XLogP1.21
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

dimethyl (1R,2R,3S,4S)-7-benzoyl-7-azabicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 101084021
methyl (1S,2S,3S,5S)-3-benzoylsulfanyl-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 165363732
methyl (1R,2S,3S,5S)-3-benzoylsulfanyl-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 101171127
methyl (2S,3aS,7aS)-1-benzoyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 11162004
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
[(1R,4S)-6-hydroxy-5-azabicyclo[2.1.1]hexan-5-yl]-phenylmethanone
CID 15379256
cobalt;methyl (1R,2R,3S,5S)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 69019997
CID 87317016
CID 87317016
8-O-tert-butyl 2-O-methyl (1R,2R,5S)-3-phenylselanyl-8-azabicyclo[3.2.1]octane-2,8-dicarboxylate
CID 10645986
methyl (1R,2S,3R,4S)-7-methyl-3-(1-phenylethenyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 10849738
methyl (1R,2R,3S,5S)-3-benzoyloxy-8-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 10815417

Frequently Asked Questions

What is the IUPAC name of methyl 8-benzoyl-3-hydroxy-8-azabicyclo[3.2.1]octane-2-carboxylate?
The IUPAC name of methyl 8-benzoyl-3-hydroxy-8-azabicyclo[3.2.1]octane-2-carboxylate (CID 21155606) is methyl 8-benzoyl-3-hydroxy-8-azabicyclo[3.2.1]octane-2-carboxylate.
What is the SMILES notation for methyl 8-benzoyl-3-hydroxy-8-azabicyclo[3.2.1]octane-2-carboxylate?
The canonical SMILES for methyl 8-benzoyl-3-hydroxy-8-azabicyclo[3.2.1]octane-2-carboxylate is COC(=O)C1C(O)CC2CCC1N2C(=O)c1ccccc1.
What is the InChIKey of methyl 8-benzoyl-3-hydroxy-8-azabicyclo[3.2.1]octane-2-carboxylate?
The InChIKey is URXYIRIDLDBRPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO4/c1-21-16(20)14-12-8-7-11(9-13(14)18)17(12)15(19)10-5-3-2-4-6-10/h2-6,11-14,18H,7-9H2,1H3.
What are the key properties of methyl 8-benzoyl-3-hydroxy-8-azabicyclo[3.2.1]octane-2-carboxylate?
methyl 8-benzoyl-3-hydroxy-8-azabicyclo[3.2.1]octane-2-carboxylate has a molecular weight of 289.33 g/mol, XLogP of 1.21, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-benzoyl-3-hydroxy-8-azabicyclo[3.2.1]octane-2-carboxylate is sourced from PubChem (CID 21155606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).