1-(3,3-dimethyl-2H-1-benzofuran-2-yl)pyrrolidine;methanesulfonic acid

C15H23NO4S — CID 88801638

IUPAC1-(3,3-dimethyl-2H-1-benzofuran-2-yl)pyrrolidine;methanesulfonic acid
SMILESCC1(C)c2ccccc2OC1N1CCCC1.CS(=O)(=O)O
InChIInChI=1S/C14H19NO.CH4O3S/c1-14(2)11-7-3-4-8-12(11)16-13(14)15-9-5-6-10-15;1-5(2,3)4/h3-4,7-8,13H,5-6,9-10H2,1-2H3;1H3,(H,2,3,4)
InChIKeyOCGZQMFEDWBPCW-UHFFFAOYSA-N
MW313.42 g/mol
LogP2.28
Rot. Bonds1

About 1-(3,3-dimethyl-2H-1-benzofuran-2-yl)pyrrolidine;methanesulfonic acid

1-(3,3-dimethyl-2H-1-benzofuran-2-yl)pyrrolidine;methanesulfonic acid (PubChem CID 88801638) has the molecular formula C15H23NO4S and a molecular weight of 313.42 g/mol. Its IUPAC name is 1-(3,3-dimethyl-2H-1-benzofuran-2-yl)pyrrolidine;methanesulfonic acid.

Molecular Properties

Compound Name1-(3,3-dimethyl-2H-1-benzofuran-2-yl)pyrrolidine;methanesulfonic acid
PubChem CID88801638
Molecular FormulaC15H23NO4S
Molecular Weight313.42 g/mol
Exact Mass313.13
IUPAC Name1-(3,3-dimethyl-2H-1-benzofuran-2-yl)pyrrolidine;methanesulfonic acid
SMILESCC1(C)c2ccccc2OC1N1CCCC1.CS(=O)(=O)O
InChIInChI=1S/C14H19NO.CH4O3S/c1-14(2)11-7-3-4-8-12(11)16-13(14)15-9-5-6-10-15;1-5(2,3)4/h3-4,7-8,13H,5-6,9-10H2,1-2H3;1H3,(H,2,3,4)
InChIKeyOCGZQMFEDWBPCW-UHFFFAOYSA-N
XLogP2.28
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3,3-dimethyl-2H-1-benzofuran-2-yl)pyrrolidine;methanesulfonic acid?
The IUPAC name of 1-(3,3-dimethyl-2H-1-benzofuran-2-yl)pyrrolidine;methanesulfonic acid (CID 88801638) is 1-(3,3-dimethyl-2H-1-benzofuran-2-yl)pyrrolidine;methanesulfonic acid.
What is the SMILES notation for 1-(3,3-dimethyl-2H-1-benzofuran-2-yl)pyrrolidine;methanesulfonic acid?
The canonical SMILES for 1-(3,3-dimethyl-2H-1-benzofuran-2-yl)pyrrolidine;methanesulfonic acid is CC1(C)c2ccccc2OC1N1CCCC1.CS(=O)(=O)O.
What is the InChIKey of 1-(3,3-dimethyl-2H-1-benzofuran-2-yl)pyrrolidine;methanesulfonic acid?
The InChIKey is OCGZQMFEDWBPCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO.CH4O3S/c1-14(2)11-7-3-4-8-12(11)16-13(14)15-9-5-6-10-15;1-5(2,3)4/h3-4,7-8,13H,5-6,9-10H2,1-2H3;1H3,(H,2,3,4).
What are the key properties of 1-(3,3-dimethyl-2H-1-benzofuran-2-yl)pyrrolidine;methanesulfonic acid?
1-(3,3-dimethyl-2H-1-benzofuran-2-yl)pyrrolidine;methanesulfonic acid has a molecular weight of 313.42 g/mol, XLogP of 2.28, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-dimethyl-2H-1-benzofuran-2-yl)pyrrolidine;methanesulfonic acid is sourced from PubChem (CID 88801638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).