methyl (2S,3S,5S,7S)-3-benzoyloxy-7-methoxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate

C18H23NO5 — CID 46878050

IUPACmethyl (2S,3S,5S,7S)-3-benzoyloxy-7-methoxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILESCOC(=O)[C@H]1C2[C@@H](OC)C[C@H](C[C@@H]1OC(=O)c1ccccc1)N2C
InChIInChI=1S/C18H23NO5/c1-19-12-9-13(24-17(20)11-7-5-4-6-8-11)15(18(21)23-3)16(19)14(10-12)22-2/h4-8,12-16H,9-10H2,1-3H3/t12-,13-,14-,15+,16?/m0/s1
InChIKeyVHNFNHMRSQZOLD-WDFJATGCSA-N
MW333.38 g/mol
LogP1.49
Rot. Bonds4

About methyl (2S,3S,5S,7S)-3-benzoyloxy-7-methoxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate

methyl (2S,3S,5S,7S)-3-benzoyloxy-7-methoxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate (PubChem CID 46878050) has the molecular formula C18H23NO5 and a molecular weight of 333.38 g/mol. Its IUPAC name is methyl (2S,3S,5S,7S)-3-benzoyloxy-7-methoxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S,5S,7S)-3-benzoyloxy-7-methoxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
PubChem CID46878050
Molecular FormulaC18H23NO5
Molecular Weight333.38 g/mol
Exact Mass333.16
IUPAC Namemethyl (2S,3S,5S,7S)-3-benzoyloxy-7-methoxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILESCOC(=O)[C@H]1C2[C@@H](OC)C[C@H](C[C@@H]1OC(=O)c1ccccc1)N2C
InChIInChI=1S/C18H23NO5/c1-19-12-9-13(24-17(20)11-7-5-4-6-8-11)15(18(21)23-3)16(19)14(10-12)22-2/h4-8,12-16H,9-10H2,1-3H3/t12-,13-,14-,15+,16?/m0/s1
InChIKeyVHNFNHMRSQZOLD-WDFJATGCSA-N
XLogP1.49
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.38
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl (2S,3S,5S,7S)-3-benzoyloxy-7-methoxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S,5S,7S)-3-benzoyloxy-7-methoxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate?
The IUPAC name of methyl (2S,3S,5S,7S)-3-benzoyloxy-7-methoxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate (CID 46878050) is methyl (2S,3S,5S,7S)-3-benzoyloxy-7-methoxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate.
What is the SMILES notation for methyl (2S,3S,5S,7S)-3-benzoyloxy-7-methoxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate?
The canonical SMILES for methyl (2S,3S,5S,7S)-3-benzoyloxy-7-methoxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate is COC(=O)[C@H]1C2[C@@H](OC)C[C@H](C[C@@H]1OC(=O)c1ccccc1)N2C.
What is the InChIKey of methyl (2S,3S,5S,7S)-3-benzoyloxy-7-methoxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate?
The InChIKey is VHNFNHMRSQZOLD-WDFJATGCSA-N. The full InChI is InChI=1S/C18H23NO5/c1-19-12-9-13(24-17(20)11-7-5-4-6-8-11)15(18(21)23-3)16(19)14(10-12)22-2/h4-8,12-16H,9-10H2,1-3H3/t12-,13-,14-,15+,16?/m0/s1.
What are the key properties of methyl (2S,3S,5S,7S)-3-benzoyloxy-7-methoxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate?
methyl (2S,3S,5S,7S)-3-benzoyloxy-7-methoxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate has a molecular weight of 333.38 g/mol, XLogP of 1.49, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S,5S,7S)-3-benzoyloxy-7-methoxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate is sourced from PubChem (CID 46878050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).