1-[2-[2-(2-tert-butyl-4-chlorophenoxy)ethoxy]ethyl]pyrrolidine;oxalic acid

C20H30ClNO6 — CID 2922650

IUPAC1-[2-[2-(2-tert-butyl-4-chlorophenoxy)ethoxy]ethyl]pyrrolidine;oxalic acid
SMILESCC(C)(C)c1cc(Cl)ccc1OCCOCCN1CCCC1.O=C(O)C(=O)O
InChIInChI=1S/C18H28ClNO2.C2H2O4/c1-18(2,3)16-14-15(19)6-7-17(16)22-13-12-21-11-10-20-8-4-5-9-20;3-1(4)2(5)6/h6-7,14H,4-5,8-13H2,1-3H3;(H,3,4)(H,5,6)
InChIKeySSSBQWOXSGEYBO-UHFFFAOYSA-N
MW415.91 g/mol
LogP3.28
Rot. Bonds7

About 1-[2-[2-(2-tert-butyl-4-chlorophenoxy)ethoxy]ethyl]pyrrolidine;oxalic acid

1-[2-[2-(2-tert-butyl-4-chlorophenoxy)ethoxy]ethyl]pyrrolidine;oxalic acid (PubChem CID 2922650) has the molecular formula C20H30ClNO6 and a molecular weight of 415.91 g/mol. Its IUPAC name is 1-[2-[2-(2-tert-butyl-4-chlorophenoxy)ethoxy]ethyl]pyrrolidine;oxalic acid.

Molecular Properties

Compound Name1-[2-[2-(2-tert-butyl-4-chlorophenoxy)ethoxy]ethyl]pyrrolidine;oxalic acid
PubChem CID2922650
Molecular FormulaC20H30ClNO6
Molecular Weight415.91 g/mol
Exact Mass415.18
IUPAC Name1-[2-[2-(2-tert-butyl-4-chlorophenoxy)ethoxy]ethyl]pyrrolidine;oxalic acid
SMILESCC(C)(C)c1cc(Cl)ccc1OCCOCCN1CCCC1.O=C(O)C(=O)O
InChIInChI=1S/C18H28ClNO2.C2H2O4/c1-18(2,3)16-14-15(19)6-7-17(16)22-13-12-21-11-10-20-8-4-5-9-20;3-1(4)2(5)6/h6-7,14H,4-5,8-13H2,1-3H3;(H,3,4)(H,5,6)
InChIKeySSSBQWOXSGEYBO-UHFFFAOYSA-N
XLogP3.28
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.91
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(2-tert-butyl-4-chlorophenoxy)ethoxy]ethyl]pyrrolidine;oxalic acid?
The IUPAC name of 1-[2-[2-(2-tert-butyl-4-chlorophenoxy)ethoxy]ethyl]pyrrolidine;oxalic acid (CID 2922650) is 1-[2-[2-(2-tert-butyl-4-chlorophenoxy)ethoxy]ethyl]pyrrolidine;oxalic acid.
What is the SMILES notation for 1-[2-[2-(2-tert-butyl-4-chlorophenoxy)ethoxy]ethyl]pyrrolidine;oxalic acid?
The canonical SMILES for 1-[2-[2-(2-tert-butyl-4-chlorophenoxy)ethoxy]ethyl]pyrrolidine;oxalic acid is CC(C)(C)c1cc(Cl)ccc1OCCOCCN1CCCC1.O=C(O)C(=O)O.
What is the InChIKey of 1-[2-[2-(2-tert-butyl-4-chlorophenoxy)ethoxy]ethyl]pyrrolidine;oxalic acid?
The InChIKey is SSSBQWOXSGEYBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28ClNO2.C2H2O4/c1-18(2,3)16-14-15(19)6-7-17(16)22-13-12-21-11-10-20-8-4-5-9-20;3-1(4)2(5)6/h6-7,14H,4-5,8-13H2,1-3H3;(H,3,4)(H,5,6).
What are the key properties of 1-[2-[2-(2-tert-butyl-4-chlorophenoxy)ethoxy]ethyl]pyrrolidine;oxalic acid?
1-[2-[2-(2-tert-butyl-4-chlorophenoxy)ethoxy]ethyl]pyrrolidine;oxalic acid has a molecular weight of 415.91 g/mol, XLogP of 3.28, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(2-tert-butyl-4-chlorophenoxy)ethoxy]ethyl]pyrrolidine;oxalic acid is sourced from PubChem (CID 2922650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).