1-(4,4-diethoxybutyl)pyrrolidine

C12H25NO2 — CID 57067774

IUPAC1-(4,4-diethoxybutyl)pyrrolidine
SMILESCCOC(CCCN1CCCC1)OCC
InChIInChI=1S/C12H25NO2/c1-3-14-12(15-4-2)8-7-11-13-9-5-6-10-13/h12H,3-11H2,1-2H3
InChIKeyPXGKWSJXLJWTPZ-UHFFFAOYSA-N
MW215.34 g/mol
LogP2.26
Rot. Bonds8

About 1-(4,4-diethoxybutyl)pyrrolidine

1-(4,4-diethoxybutyl)pyrrolidine (PubChem CID 57067774) has the molecular formula C12H25NO2 and a molecular weight of 215.34 g/mol. Its IUPAC name is 1-(4,4-diethoxybutyl)pyrrolidine.

Molecular Properties

Compound Name1-(4,4-diethoxybutyl)pyrrolidine
PubChem CID57067774
Molecular FormulaC12H25NO2
Molecular Weight215.34 g/mol
Exact Mass215.19
IUPAC Name1-(4,4-diethoxybutyl)pyrrolidine
SMILESCCOC(CCCN1CCCC1)OCC
InChIInChI=1S/C12H25NO2/c1-3-14-12(15-4-2)8-7-11-13-9-5-6-10-13/h12H,3-11H2,1-2H3
InChIKeyPXGKWSJXLJWTPZ-UHFFFAOYSA-N
XLogP2.26
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.34
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4,4-diethoxybutyl)pyrrolidine?
The IUPAC name of 1-(4,4-diethoxybutyl)pyrrolidine (CID 57067774) is 1-(4,4-diethoxybutyl)pyrrolidine.
What is the SMILES notation for 1-(4,4-diethoxybutyl)pyrrolidine?
The canonical SMILES for 1-(4,4-diethoxybutyl)pyrrolidine is CCOC(CCCN1CCCC1)OCC.
What is the InChIKey of 1-(4,4-diethoxybutyl)pyrrolidine?
The InChIKey is PXGKWSJXLJWTPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO2/c1-3-14-12(15-4-2)8-7-11-13-9-5-6-10-13/h12H,3-11H2,1-2H3.
What are the key properties of 1-(4,4-diethoxybutyl)pyrrolidine?
1-(4,4-diethoxybutyl)pyrrolidine has a molecular weight of 215.34 g/mol, XLogP of 2.26, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,4-diethoxybutyl)pyrrolidine is sourced from PubChem (CID 57067774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).