1-methyl-3-phenylpyrrolidine;oxalic acid

C13H17NO4 — CID 46907274

IUPAC1-methyl-3-phenylpyrrolidine;oxalic acid
SMILESCN1CCC(c2ccccc2)C1.O=C(O)C(=O)O
InChIInChI=1S/C11H15N.C2H2O4/c1-12-8-7-11(9-12)10-5-3-2-4-6-10;3-1(4)2(5)6/h2-6,11H,7-9H2,1H3;(H,3,4)(H,5,6)
InChIKeyPJEQPTUAKTZOFS-UHFFFAOYSA-N
MW251.28 g/mol
LogP1.26
Rot. Bonds1

About 1-methyl-3-phenylpyrrolidine;oxalic acid

1-methyl-3-phenylpyrrolidine;oxalic acid (PubChem CID 46907274) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is 1-methyl-3-phenylpyrrolidine;oxalic acid.

Molecular Properties

Compound Name1-methyl-3-phenylpyrrolidine;oxalic acid
PubChem CID46907274
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name1-methyl-3-phenylpyrrolidine;oxalic acid
SMILESCN1CCC(c2ccccc2)C1.O=C(O)C(=O)O
InChIInChI=1S/C11H15N.C2H2O4/c1-12-8-7-11(9-12)10-5-3-2-4-6-10;3-1(4)2(5)6/h2-6,11H,7-9H2,1H3;(H,3,4)(H,5,6)
InChIKeyPJEQPTUAKTZOFS-UHFFFAOYSA-N
XLogP1.26
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 ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(1-methylpyrrolidin-3-yl)phenyl]cyclopentane-1-carboxylic acid
CID 117436357
(1-methylpiperidin-4-yl)-(4-phenylpiperidin-1-yl)methanone
CID 91806523
1-methyl-4-phenylpiperidine;(2R)-2-phenyl-2-(3-phenylpyrrolidin-1-yl)acetic acid
CID 142020821
1-methyl-3-[3-(1-phenylethenyl)phenyl]pyrrolidine
CID 66742877
2-methyl-2-(3-phenylpyrrolidin-1-yl)propanoic acid
CID 114997894
3-[(3S)-3-phenylpyrrolidin-1-yl]propanoic acid
CID 94362410
2-[4-(1-methylpiperidin-3-yl)phenyl]cyclopropane-1-carboxylic acid
CID 116988205
ethanethiol;1-methyl-4-phenylpiperidine
CID 142821268
phenyl-(3-phenylpyrrolidin-1-yl)methanone
CID 6422044
3-[3-(azetidin-3-yl)phenyl]-1-methylpyrrolidine
CID 116988525
CID 176580102
CID 176580102
(3R)-1-methyl-3-naphthalen-2-ylpyrrolidine
CID 97355477

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-phenylpyrrolidine;oxalic acid?
The IUPAC name of 1-methyl-3-phenylpyrrolidine;oxalic acid (CID 46907274) is 1-methyl-3-phenylpyrrolidine;oxalic acid.
What is the SMILES notation for 1-methyl-3-phenylpyrrolidine;oxalic acid?
The canonical SMILES for 1-methyl-3-phenylpyrrolidine;oxalic acid is CN1CCC(c2ccccc2)C1.O=C(O)C(=O)O.
What is the InChIKey of 1-methyl-3-phenylpyrrolidine;oxalic acid?
The InChIKey is PJEQPTUAKTZOFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N.C2H2O4/c1-12-8-7-11(9-12)10-5-3-2-4-6-10;3-1(4)2(5)6/h2-6,11H,7-9H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 1-methyl-3-phenylpyrrolidine;oxalic acid?
1-methyl-3-phenylpyrrolidine;oxalic acid has a molecular weight of 251.28 g/mol, XLogP of 1.26, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-phenylpyrrolidine;oxalic acid is sourced from PubChem (CID 46907274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).