1-[2-[3-methoxy-2-(2-phenylethoxy)phenyl]ethyl]pyrrolidine;oxalic acid

C23H29NO6 — CID 18986918

IUPAC1-[2-[3-methoxy-2-(2-phenylethoxy)phenyl]ethyl]pyrrolidine;oxalic acid
SMILESCOc1cccc(CCN2CCCC2)c1OCCc1ccccc1.O=C(O)C(=O)O
InChIInChI=1S/C21H27NO2.C2H2O4/c1-23-20-11-7-10-19(12-16-22-14-5-6-15-22)21(20)24-17-13-18-8-3-2-4-9-18;3-1(4)2(5)6/h2-4,7-11H,5-6,12-17H2,1H3;(H,3,4)(H,5,6)
InChIKeyFWJHBTKTJMOATF-UHFFFAOYSA-N
MW415.49 g/mol
LogP3.11
Rot. Bonds8

About 1-[2-[3-methoxy-2-(2-phenylethoxy)phenyl]ethyl]pyrrolidine;oxalic acid

1-[2-[3-methoxy-2-(2-phenylethoxy)phenyl]ethyl]pyrrolidine;oxalic acid (PubChem CID 18986918) has the molecular formula C23H29NO6 and a molecular weight of 415.49 g/mol. Its IUPAC name is 1-[2-[3-methoxy-2-(2-phenylethoxy)phenyl]ethyl]pyrrolidine;oxalic acid.

Molecular Properties

Compound Name1-[2-[3-methoxy-2-(2-phenylethoxy)phenyl]ethyl]pyrrolidine;oxalic acid
PubChem CID18986918
Molecular FormulaC23H29NO6
Molecular Weight415.49 g/mol
Exact Mass415.20
IUPAC Name1-[2-[3-methoxy-2-(2-phenylethoxy)phenyl]ethyl]pyrrolidine;oxalic acid
SMILESCOc1cccc(CCN2CCCC2)c1OCCc1ccccc1.O=C(O)C(=O)O
InChIInChI=1S/C21H27NO2.C2H2O4/c1-23-20-11-7-10-19(12-16-22-14-5-6-15-22)21(20)24-17-13-18-8-3-2-4-9-18;3-1(4)2(5)6/h2-4,7-11H,5-6,12-17H2,1H3;(H,3,4)(H,5,6)
InChIKeyFWJHBTKTJMOATF-UHFFFAOYSA-N
XLogP3.11
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[2-[3-methoxy-2-(2-phenylethoxy)phenyl]ethyl]pyrrolidine;oxalic acid?
The IUPAC name of 1-[2-[3-methoxy-2-(2-phenylethoxy)phenyl]ethyl]pyrrolidine;oxalic acid (CID 18986918) is 1-[2-[3-methoxy-2-(2-phenylethoxy)phenyl]ethyl]pyrrolidine;oxalic acid.
What is the SMILES notation for 1-[2-[3-methoxy-2-(2-phenylethoxy)phenyl]ethyl]pyrrolidine;oxalic acid?
The canonical SMILES for 1-[2-[3-methoxy-2-(2-phenylethoxy)phenyl]ethyl]pyrrolidine;oxalic acid is COc1cccc(CCN2CCCC2)c1OCCc1ccccc1.O=C(O)C(=O)O.
What is the InChIKey of 1-[2-[3-methoxy-2-(2-phenylethoxy)phenyl]ethyl]pyrrolidine;oxalic acid?
The InChIKey is FWJHBTKTJMOATF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO2.C2H2O4/c1-23-20-11-7-10-19(12-16-22-14-5-6-15-22)21(20)24-17-13-18-8-3-2-4-9-18;3-1(4)2(5)6/h2-4,7-11H,5-6,12-17H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 1-[2-[3-methoxy-2-(2-phenylethoxy)phenyl]ethyl]pyrrolidine;oxalic acid?
1-[2-[3-methoxy-2-(2-phenylethoxy)phenyl]ethyl]pyrrolidine;oxalic acid has a molecular weight of 415.49 g/mol, XLogP of 3.11, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-methoxy-2-(2-phenylethoxy)phenyl]ethyl]pyrrolidine;oxalic acid is sourced from PubChem (CID 18986918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).