1-benzyl-3-methyl-3-thiophen-2-ylpyrrolidine;oxalic acid

C18H21NO4S — CID 3056245

IUPAC1-benzyl-3-methyl-3-thiophen-2-ylpyrrolidine;oxalic acid
SMILESCC1(c2cccs2)CCN(Cc2ccccc2)C1.O=C(O)C(=O)O
InChIInChI=1S/C16H19NS.C2H2O4/c1-16(15-8-5-11-18-15)9-10-17(13-16)12-14-6-3-2-4-7-14;3-1(4)2(5)6/h2-8,11H,9-10,12-13H2,1H3;(H,3,4)(H,5,6)
InChIKeyRWGMCJBHALJNBA-UHFFFAOYSA-N
MW347.44 g/mol
LogP3.07
Rot. Bonds3

About 1-benzyl-3-methyl-3-thiophen-2-ylpyrrolidine;oxalic acid

1-benzyl-3-methyl-3-thiophen-2-ylpyrrolidine;oxalic acid (PubChem CID 3056245) has the molecular formula C18H21NO4S and a molecular weight of 347.44 g/mol. Its IUPAC name is 1-benzyl-3-methyl-3-thiophen-2-ylpyrrolidine;oxalic acid.

Molecular Properties

Compound Name1-benzyl-3-methyl-3-thiophen-2-ylpyrrolidine;oxalic acid
PubChem CID3056245
Molecular FormulaC18H21NO4S
Molecular Weight347.44 g/mol
Exact Mass347.12
IUPAC Name1-benzyl-3-methyl-3-thiophen-2-ylpyrrolidine;oxalic acid
SMILESCC1(c2cccs2)CCN(Cc2ccccc2)C1.O=C(O)C(=O)O
InChIInChI=1S/C16H19NS.C2H2O4/c1-16(15-8-5-11-18-15)9-10-17(13-16)12-14-6-3-2-4-7-14;3-1(4)2(5)6/h2-8,11H,9-10,12-13H2,1H3;(H,3,4)(H,5,6)
InChIKeyRWGMCJBHALJNBA-UHFFFAOYSA-N
XLogP3.07
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-methyl-3-thiophen-2-ylpyrrolidine;oxalic acid?
The IUPAC name of 1-benzyl-3-methyl-3-thiophen-2-ylpyrrolidine;oxalic acid (CID 3056245) is 1-benzyl-3-methyl-3-thiophen-2-ylpyrrolidine;oxalic acid.
What is the SMILES notation for 1-benzyl-3-methyl-3-thiophen-2-ylpyrrolidine;oxalic acid?
The canonical SMILES for 1-benzyl-3-methyl-3-thiophen-2-ylpyrrolidine;oxalic acid is CC1(c2cccs2)CCN(Cc2ccccc2)C1.O=C(O)C(=O)O.
What is the InChIKey of 1-benzyl-3-methyl-3-thiophen-2-ylpyrrolidine;oxalic acid?
The InChIKey is RWGMCJBHALJNBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NS.C2H2O4/c1-16(15-8-5-11-18-15)9-10-17(13-16)12-14-6-3-2-4-7-14;3-1(4)2(5)6/h2-8,11H,9-10,12-13H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 1-benzyl-3-methyl-3-thiophen-2-ylpyrrolidine;oxalic acid?
1-benzyl-3-methyl-3-thiophen-2-ylpyrrolidine;oxalic acid has a molecular weight of 347.44 g/mol, XLogP of 3.07, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-methyl-3-thiophen-2-ylpyrrolidine;oxalic acid is sourced from PubChem (CID 3056245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).