methyl (1S,3R,4R,6R)-2-benzoyloxy-4-hydroxy-7-methyl-7-azabicyclo[4.1.1]octane-3-carboxylate

C17H21NO5 — CID 54613779

IUPACmethyl (1S,3R,4R,6R)-2-benzoyloxy-4-hydroxy-7-methyl-7-azabicyclo[4.1.1]octane-3-carboxylate
SMILESCOC(=O)[C@H]1C(OC(=O)c2ccccc2)[C@@H]2C[C@H](C[C@H]1O)N2C
InChIInChI=1S/C17H21NO5/c1-18-11-8-12(18)15(14(13(19)9-11)17(21)22-2)23-16(20)10-6-4-3-5-7-10/h3-7,11-15,19H,8-9H2,1-2H3/t11-,12+,13-,14-,15?/m1/s1
InChIKeyHEDCPTRDVFFAFQ-PFNKYVCDSA-N
MW319.36 g/mol
LogP0.84
Rot. Bonds3

About methyl (1S,3R,4R,6R)-2-benzoyloxy-4-hydroxy-7-methyl-7-azabicyclo[4.1.1]octane-3-carboxylate

methyl (1S,3R,4R,6R)-2-benzoyloxy-4-hydroxy-7-methyl-7-azabicyclo[4.1.1]octane-3-carboxylate (PubChem CID 54613779) has the molecular formula C17H21NO5 and a molecular weight of 319.36 g/mol. Its IUPAC name is methyl (1S,3R,4R,6R)-2-benzoyloxy-4-hydroxy-7-methyl-7-azabicyclo[4.1.1]octane-3-carboxylate.

Molecular Properties

Compound Namemethyl (1S,3R,4R,6R)-2-benzoyloxy-4-hydroxy-7-methyl-7-azabicyclo[4.1.1]octane-3-carboxylate
PubChem CID54613779
Molecular FormulaC17H21NO5
Molecular Weight319.36 g/mol
Exact Mass319.14
IUPAC Namemethyl (1S,3R,4R,6R)-2-benzoyloxy-4-hydroxy-7-methyl-7-azabicyclo[4.1.1]octane-3-carboxylate
SMILESCOC(=O)[C@H]1C(OC(=O)c2ccccc2)[C@@H]2C[C@H](C[C@H]1O)N2C
InChIInChI=1S/C17H21NO5/c1-18-11-8-12(18)15(14(13(19)9-11)17(21)22-2)23-16(20)10-6-4-3-5-7-10/h3-7,11-15,19H,8-9H2,1-2H3/t11-,12+,13-,14-,15?/m1/s1
InChIKeyHEDCPTRDVFFAFQ-PFNKYVCDSA-N
XLogP0.84
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl (1S,3R,4R,6R)-2-benzoyloxy-4-hydroxy-7-methyl-7-azabicyclo[4.1.1]octane-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,3R,4R,6R)-2-benzoyloxy-4-hydroxy-7-methyl-7-azabicyclo[4.1.1]octane-3-carboxylate?
The IUPAC name of methyl (1S,3R,4R,6R)-2-benzoyloxy-4-hydroxy-7-methyl-7-azabicyclo[4.1.1]octane-3-carboxylate (CID 54613779) is methyl (1S,3R,4R,6R)-2-benzoyloxy-4-hydroxy-7-methyl-7-azabicyclo[4.1.1]octane-3-carboxylate.
What is the SMILES notation for methyl (1S,3R,4R,6R)-2-benzoyloxy-4-hydroxy-7-methyl-7-azabicyclo[4.1.1]octane-3-carboxylate?
The canonical SMILES for methyl (1S,3R,4R,6R)-2-benzoyloxy-4-hydroxy-7-methyl-7-azabicyclo[4.1.1]octane-3-carboxylate is COC(=O)[C@H]1C(OC(=O)c2ccccc2)[C@@H]2C[C@H](C[C@H]1O)N2C.
What is the InChIKey of methyl (1S,3R,4R,6R)-2-benzoyloxy-4-hydroxy-7-methyl-7-azabicyclo[4.1.1]octane-3-carboxylate?
The InChIKey is HEDCPTRDVFFAFQ-PFNKYVCDSA-N. The full InChI is InChI=1S/C17H21NO5/c1-18-11-8-12(18)15(14(13(19)9-11)17(21)22-2)23-16(20)10-6-4-3-5-7-10/h3-7,11-15,19H,8-9H2,1-2H3/t11-,12+,13-,14-,15?/m1/s1.
What are the key properties of methyl (1S,3R,4R,6R)-2-benzoyloxy-4-hydroxy-7-methyl-7-azabicyclo[4.1.1]octane-3-carboxylate?
methyl (1S,3R,4R,6R)-2-benzoyloxy-4-hydroxy-7-methyl-7-azabicyclo[4.1.1]octane-3-carboxylate has a molecular weight of 319.36 g/mol, XLogP of 0.84, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,3R,4R,6R)-2-benzoyloxy-4-hydroxy-7-methyl-7-azabicyclo[4.1.1]octane-3-carboxylate is sourced from PubChem (CID 54613779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).