1-[2-(4-methylphenoxy)ethyl]pyrrolidine;oxalic acid

C15H21NO5 — CID 2847975

IUPAC1-[2-(4-methylphenoxy)ethyl]pyrrolidine;oxalic acid
SMILESCc1ccc(OCCN2CCCC2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C13H19NO.C2H2O4/c1-12-4-6-13(7-5-12)15-11-10-14-8-2-3-9-14;3-1(4)2(5)6/h4-7H,2-3,8-11H2,1H3;(H,3,4)(H,5,6)
InChIKeyGUPSRYLBTSTIBU-UHFFFAOYSA-N
MW295.34 g/mol
LogP1.63
Rot. Bonds4

About 1-[2-(4-methylphenoxy)ethyl]pyrrolidine;oxalic acid

1-[2-(4-methylphenoxy)ethyl]pyrrolidine;oxalic acid (PubChem CID 2847975) has the molecular formula C15H21NO5 and a molecular weight of 295.34 g/mol. Its IUPAC name is 1-[2-(4-methylphenoxy)ethyl]pyrrolidine;oxalic acid.

Molecular Properties

Compound Name1-[2-(4-methylphenoxy)ethyl]pyrrolidine;oxalic acid
PubChem CID2847975
Molecular FormulaC15H21NO5
Molecular Weight295.34 g/mol
Exact Mass295.14
IUPAC Name1-[2-(4-methylphenoxy)ethyl]pyrrolidine;oxalic acid
SMILESCc1ccc(OCCN2CCCC2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C13H19NO.C2H2O4/c1-12-4-6-13(7-5-12)15-11-10-14-8-2-3-9-14;3-1(4)2(5)6/h4-7H,2-3,8-11H2,1H3;(H,3,4)(H,5,6)
InChIKeyGUPSRYLBTSTIBU-UHFFFAOYSA-N
XLogP1.63
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(4-Propylphenoxy)-1-pyrrolidinylpropan-2-ol, chloride
CID 2838658
4-[2-(2,6-Dimethylphenoxy)ethyl]morpholine oxalate
CID 2848544
1-[3-(2-Isopropylphenoxy)propyl]pyrrolidine oxalate
CID 2865694
1-[2-(4-Bromo-2-methylphenoxy)ethyl]pyrrolidine oxalate
CID 2923008
N-benzyl-2-(4-fluorophenoxy)-N-methylethanamine oxalate
CID 2934712
1-{[2-(2-Methylphenoxy)ethyl]amino}-2-propanol ethanedioate (salt)
CID 2977842
4-Methylphenyl 6-(1-piperazinyl)hexyl ether
CID 23723896
N-[(4-ethoxyphenyl)methyl]-2-pyrrolidin-1-ylethanamine;oxalic acid
CID 23724229
4-[5-(4-Allyl-2-methoxyphenoxy)pentyl]morpholine
CID 3244531
4-[5-(4-Isopropylphenoxy)pentyl]morpholine
CID 24761434
1-[4-(4-Isopropylphenoxy)butyl]piperidine
CID 24792262
1-(3-Phenoxypropyl)pyrrolidine oxalate
CID 2841432

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-methylphenoxy)ethyl]pyrrolidine;oxalic acid?
The IUPAC name of 1-[2-(4-methylphenoxy)ethyl]pyrrolidine;oxalic acid (CID 2847975) is 1-[2-(4-methylphenoxy)ethyl]pyrrolidine;oxalic acid.
What is the SMILES notation for 1-[2-(4-methylphenoxy)ethyl]pyrrolidine;oxalic acid?
The canonical SMILES for 1-[2-(4-methylphenoxy)ethyl]pyrrolidine;oxalic acid is Cc1ccc(OCCN2CCCC2)cc1.O=C(O)C(=O)O.
What is the InChIKey of 1-[2-(4-methylphenoxy)ethyl]pyrrolidine;oxalic acid?
The InChIKey is GUPSRYLBTSTIBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO.C2H2O4/c1-12-4-6-13(7-5-12)15-11-10-14-8-2-3-9-14;3-1(4)2(5)6/h4-7H,2-3,8-11H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 1-[2-(4-methylphenoxy)ethyl]pyrrolidine;oxalic acid?
1-[2-(4-methylphenoxy)ethyl]pyrrolidine;oxalic acid has a molecular weight of 295.34 g/mol, XLogP of 1.63, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-methylphenoxy)ethyl]pyrrolidine;oxalic acid is sourced from PubChem (CID 2847975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).