5-benzyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-ium-5-carboxylate

C13H15NO4 — CID 87210310

IUPAC5-benzyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-ium-5-carboxylate
SMILESO=C([O-])[N+]1(Cc2ccccc2)CC2OCOC2C1
InChIInChI=1S/C13H15NO4/c15-13(16)14(6-10-4-2-1-3-5-10)7-11-12(8-14)18-9-17-11/h1-5,11-12H,6-9H2
InChIKeyHFGKYIQHZCIMHW-UHFFFAOYSA-N
MW249.27 g/mol
LogP0.10
Rot. Bonds2

About 5-benzyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-ium-5-carboxylate

5-benzyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-ium-5-carboxylate (PubChem CID 87210310) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is 5-benzyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-ium-5-carboxylate.

Molecular Properties

Compound Name5-benzyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-ium-5-carboxylate
PubChem CID87210310
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Name5-benzyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-ium-5-carboxylate
SMILESO=C([O-])[N+]1(Cc2ccccc2)CC2OCOC2C1
InChIInChI=1S/C13H15NO4/c15-13(16)14(6-10-4-2-1-3-5-10)7-11-12(8-14)18-9-17-11/h1-5,11-12H,6-9H2
InChIKeyHFGKYIQHZCIMHW-UHFFFAOYSA-N
XLogP0.10
TPSA58.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 50.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 5-benzyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-ium-5-carboxylate?
The IUPAC name of 5-benzyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-ium-5-carboxylate (CID 87210310) is 5-benzyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-ium-5-carboxylate.
What is the SMILES notation for 5-benzyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-ium-5-carboxylate?
The canonical SMILES for 5-benzyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-ium-5-carboxylate is O=C([O-])[N+]1(Cc2ccccc2)CC2OCOC2C1.
What is the InChIKey of 5-benzyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-ium-5-carboxylate?
The InChIKey is HFGKYIQHZCIMHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4/c15-13(16)14(6-10-4-2-1-3-5-10)7-11-12(8-14)18-9-17-11/h1-5,11-12H,6-9H2.
What are the key properties of 5-benzyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-ium-5-carboxylate?
5-benzyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-ium-5-carboxylate has a molecular weight of 249.27 g/mol, XLogP of 0.10, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-ium-5-carboxylate is sourced from PubChem (CID 87210310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).