methyl (1S,5S,7R)-3-oxido-3-[(E)-3-phenylprop-2-enyl]-6,8-dioxa-3-azoniabicyclo[3.2.1]octane-7-carboxylate

C16H19NO5 — CID 102242762

IUPACmethyl (1S,5S,7R)-3-oxido-3-[(E)-3-phenylprop-2-enyl]-6,8-dioxa-3-azoniabicyclo[3.2.1]octane-7-carboxylate
SMILESCOC(=O)[C@@H]1O[C@H]2C[N+]([O-])(C/C=C/c3ccccc3)C[C@@H]1O2
InChIInChI=1S/C16H19NO5/c1-20-16(18)15-13-10-17(19,11-14(21-13)22-15)9-5-8-12-6-3-2-4-7-12/h2-8,13-15H,9-11H2,1H3/b8-5+/t13-,14-,15+,17?/m0/s1
InChIKeyVIINAWQXNRCAOD-SVRCXCQHSA-N
MW305.33 g/mol
LogP1.31
Rot. Bonds4

About methyl (1S,5S,7R)-3-oxido-3-[(E)-3-phenylprop-2-enyl]-6,8-dioxa-3-azoniabicyclo[3.2.1]octane-7-carboxylate

methyl (1S,5S,7R)-3-oxido-3-[(E)-3-phenylprop-2-enyl]-6,8-dioxa-3-azoniabicyclo[3.2.1]octane-7-carboxylate (PubChem CID 102242762) has the molecular formula C16H19NO5 and a molecular weight of 305.33 g/mol. Its IUPAC name is methyl (1S,5S,7R)-3-oxido-3-[(E)-3-phenylprop-2-enyl]-6,8-dioxa-3-azoniabicyclo[3.2.1]octane-7-carboxylate.

Molecular Properties

Compound Namemethyl (1S,5S,7R)-3-oxido-3-[(E)-3-phenylprop-2-enyl]-6,8-dioxa-3-azoniabicyclo[3.2.1]octane-7-carboxylate
PubChem CID102242762
Molecular FormulaC16H19NO5
Molecular Weight305.33 g/mol
Exact Mass305.13
IUPAC Namemethyl (1S,5S,7R)-3-oxido-3-[(E)-3-phenylprop-2-enyl]-6,8-dioxa-3-azoniabicyclo[3.2.1]octane-7-carboxylate
SMILESCOC(=O)[C@@H]1O[C@H]2C[N+]([O-])(C/C=C/c3ccccc3)C[C@@H]1O2
InChIInChI=1S/C16H19NO5/c1-20-16(18)15-13-10-17(19,11-14(21-13)22-15)9-5-8-12-6-3-2-4-7-12/h2-8,13-15H,9-11H2,1H3/b8-5+/t13-,14-,15+,17?/m0/s1
InChIKeyVIINAWQXNRCAOD-SVRCXCQHSA-N
XLogP1.31
TPSA67.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,5S,7R)-3-oxido-3-[(E)-3-phenylprop-2-enyl]-6,8-dioxa-3-azoniabicyclo[3.2.1]octane-7-carboxylate?
The IUPAC name of methyl (1S,5S,7R)-3-oxido-3-[(E)-3-phenylprop-2-enyl]-6,8-dioxa-3-azoniabicyclo[3.2.1]octane-7-carboxylate (CID 102242762) is methyl (1S,5S,7R)-3-oxido-3-[(E)-3-phenylprop-2-enyl]-6,8-dioxa-3-azoniabicyclo[3.2.1]octane-7-carboxylate.
What is the SMILES notation for methyl (1S,5S,7R)-3-oxido-3-[(E)-3-phenylprop-2-enyl]-6,8-dioxa-3-azoniabicyclo[3.2.1]octane-7-carboxylate?
The canonical SMILES for methyl (1S,5S,7R)-3-oxido-3-[(E)-3-phenylprop-2-enyl]-6,8-dioxa-3-azoniabicyclo[3.2.1]octane-7-carboxylate is COC(=O)[C@@H]1O[C@H]2C[N+]([O-])(C/C=C/c3ccccc3)C[C@@H]1O2.
What is the InChIKey of methyl (1S,5S,7R)-3-oxido-3-[(E)-3-phenylprop-2-enyl]-6,8-dioxa-3-azoniabicyclo[3.2.1]octane-7-carboxylate?
The InChIKey is VIINAWQXNRCAOD-SVRCXCQHSA-N. The full InChI is InChI=1S/C16H19NO5/c1-20-16(18)15-13-10-17(19,11-14(21-13)22-15)9-5-8-12-6-3-2-4-7-12/h2-8,13-15H,9-11H2,1H3/b8-5+/t13-,14-,15+,17?/m0/s1.
What are the key properties of methyl (1S,5S,7R)-3-oxido-3-[(E)-3-phenylprop-2-enyl]-6,8-dioxa-3-azoniabicyclo[3.2.1]octane-7-carboxylate?
methyl (1S,5S,7R)-3-oxido-3-[(E)-3-phenylprop-2-enyl]-6,8-dioxa-3-azoniabicyclo[3.2.1]octane-7-carboxylate has a molecular weight of 305.33 g/mol, XLogP of 1.31, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,5S,7R)-3-oxido-3-[(E)-3-phenylprop-2-enyl]-6,8-dioxa-3-azoniabicyclo[3.2.1]octane-7-carboxylate is sourced from PubChem (CID 102242762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).