(2S)-1-methyl-2-phenylpyrrolidine;oxalic acid

C13H17NO4 — CID 46905355

IUPAC(2S)-1-methyl-2-phenylpyrrolidine;oxalic acid
SMILESCN1CCC[C@H]1c1ccccc1.O=C(O)C(=O)O
InChIInChI=1S/C11H15N.C2H2O4/c1-12-9-5-8-11(12)10-6-3-2-4-7-10;3-1(4)2(5)6/h2-4,6-7,11H,5,8-9H2,1H3;(H,3,4)(H,5,6)/t11-;/m0./s1
InChIKeyQQPZXMFGYIQGIM-MERQFXBCSA-N
MW251.28 g/mol
LogP1.61
Rot. Bonds1

About (2S)-1-methyl-2-phenylpyrrolidine;oxalic acid

(2S)-1-methyl-2-phenylpyrrolidine;oxalic acid (PubChem CID 46905355) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is (2S)-1-methyl-2-phenylpyrrolidine;oxalic acid.

Molecular Properties

Compound Name(2S)-1-methyl-2-phenylpyrrolidine;oxalic acid
PubChem CID46905355
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name(2S)-1-methyl-2-phenylpyrrolidine;oxalic acid
SMILESCN1CCC[C@H]1c1ccccc1.O=C(O)C(=O)O
InChIInChI=1S/C11H15N.C2H2O4/c1-12-9-5-8-11(12)10-6-3-2-4-7-10;3-1(4)2(5)6/h2-4,6-7,11H,5,8-9H2,1H3;(H,3,4)(H,5,6)/t11-;/m0./s1
InChIKeyQQPZXMFGYIQGIM-MERQFXBCSA-N
XLogP1.61
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 (2S)-1-methyl-2-phenylpyrrolidine;oxalic acid?
The IUPAC name of (2S)-1-methyl-2-phenylpyrrolidine;oxalic acid (CID 46905355) is (2S)-1-methyl-2-phenylpyrrolidine;oxalic acid.
What is the SMILES notation for (2S)-1-methyl-2-phenylpyrrolidine;oxalic acid?
The canonical SMILES for (2S)-1-methyl-2-phenylpyrrolidine;oxalic acid is CN1CCC[C@H]1c1ccccc1.O=C(O)C(=O)O.
What is the InChIKey of (2S)-1-methyl-2-phenylpyrrolidine;oxalic acid?
The InChIKey is QQPZXMFGYIQGIM-MERQFXBCSA-N. The full InChI is InChI=1S/C11H15N.C2H2O4/c1-12-9-5-8-11(12)10-6-3-2-4-7-10;3-1(4)2(5)6/h2-4,6-7,11H,5,8-9H2,1H3;(H,3,4)(H,5,6)/t11-;/m0./s1.
What are the key properties of (2S)-1-methyl-2-phenylpyrrolidine;oxalic acid?
(2S)-1-methyl-2-phenylpyrrolidine;oxalic acid has a molecular weight of 251.28 g/mol, XLogP of 1.61, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-methyl-2-phenylpyrrolidine;oxalic acid is sourced from PubChem (CID 46905355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).