3,3-diethoxypyrrolidine

C8H17NO2 — CID 82652167

IUPAC3,3-diethoxypyrrolidine
SMILESCCOC1(OCC)CCNC1
InChIInChI=1S/C8H17NO2/c1-3-10-8(11-4-2)5-6-9-7-8/h9H,3-7H2,1-2H3
InChIKeyCVOUDLKGSOTRPB-UHFFFAOYSA-N
MW159.23 g/mol
LogP0.75
Rot. Bonds4

About 3,3-diethoxypyrrolidine

3,3-diethoxypyrrolidine (PubChem CID 82652167) has the molecular formula C8H17NO2 and a molecular weight of 159.23 g/mol. Its IUPAC name is 3,3-diethoxypyrrolidine.

Molecular Properties

Compound Name3,3-diethoxypyrrolidine
PubChem CID82652167
Molecular FormulaC8H17NO2
Molecular Weight159.23 g/mol
Exact Mass159.13
IUPAC Name3,3-diethoxypyrrolidine
SMILESCCOC1(OCC)CCNC1
InChIInChI=1S/C8H17NO2/c1-3-10-8(11-4-2)5-6-9-7-8/h9H,3-7H2,1-2H3
InChIKeyCVOUDLKGSOTRPB-UHFFFAOYSA-N
XLogP0.75
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.23
LogP ≤ 50.75
H-Bond Donors ≤ 51
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 3,3-diethoxypyrrolidine?
The IUPAC name of 3,3-diethoxypyrrolidine (CID 82652167) is 3,3-diethoxypyrrolidine.
What is the SMILES notation for 3,3-diethoxypyrrolidine?
The canonical SMILES for 3,3-diethoxypyrrolidine is CCOC1(OCC)CCNC1.
What is the InChIKey of 3,3-diethoxypyrrolidine?
The InChIKey is CVOUDLKGSOTRPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO2/c1-3-10-8(11-4-2)5-6-9-7-8/h9H,3-7H2,1-2H3.
What are the key properties of 3,3-diethoxypyrrolidine?
3,3-diethoxypyrrolidine has a molecular weight of 159.23 g/mol, XLogP of 0.75, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diethoxypyrrolidine is sourced from PubChem (CID 82652167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).