(3S,4R)-3,4-diethoxypyrrolidine;hydrochloride

C8H18ClNO2 — CID 66592002

IUPAC(3S,4R)-3,4-diethoxypyrrolidine;hydrochloride
SMILESCCO[C@H]1CNC[C@H]1OCC.Cl
InChIInChI=1S/C8H17NO2.ClH/c1-3-10-7-5-9-6-8(7)11-4-2;/h7-9H,3-6H2,1-2H3;1H/t7-,8+;
InChIKeyKMGUJVILJIFZPZ-KVZVIFLMSA-N
MW195.69 g/mol
LogP0.82
Rot. Bonds4

About (3S,4R)-3,4-diethoxypyrrolidine;hydrochloride

(3S,4R)-3,4-diethoxypyrrolidine;hydrochloride (PubChem CID 66592002) has the molecular formula C8H18ClNO2 and a molecular weight of 195.69 g/mol. Its IUPAC name is (3S,4R)-3,4-diethoxypyrrolidine;hydrochloride.

Molecular Properties

Compound Name(3S,4R)-3,4-diethoxypyrrolidine;hydrochloride
PubChem CID66592002
Molecular FormulaC8H18ClNO2
Molecular Weight195.69 g/mol
Exact Mass195.10
IUPAC Name(3S,4R)-3,4-diethoxypyrrolidine;hydrochloride
SMILESCCO[C@H]1CNC[C@H]1OCC.Cl
InChIInChI=1S/C8H17NO2.ClH/c1-3-10-7-5-9-6-8(7)11-4-2;/h7-9H,3-6H2,1-2H3;1H/t7-,8+;
InChIKeyKMGUJVILJIFZPZ-KVZVIFLMSA-N
XLogP0.82
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.69
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3,4-diethoxypyrrolidine;hydrochloride?
The IUPAC name of (3S,4R)-3,4-diethoxypyrrolidine;hydrochloride (CID 66592002) is (3S,4R)-3,4-diethoxypyrrolidine;hydrochloride.
What is the SMILES notation for (3S,4R)-3,4-diethoxypyrrolidine;hydrochloride?
The canonical SMILES for (3S,4R)-3,4-diethoxypyrrolidine;hydrochloride is CCO[C@H]1CNC[C@H]1OCC.Cl.
What is the InChIKey of (3S,4R)-3,4-diethoxypyrrolidine;hydrochloride?
The InChIKey is KMGUJVILJIFZPZ-KVZVIFLMSA-N. The full InChI is InChI=1S/C8H17NO2.ClH/c1-3-10-7-5-9-6-8(7)11-4-2;/h7-9H,3-6H2,1-2H3;1H/t7-,8+;.
What are the key properties of (3S,4R)-3,4-diethoxypyrrolidine;hydrochloride?
(3S,4R)-3,4-diethoxypyrrolidine;hydrochloride has a molecular weight of 195.69 g/mol, XLogP of 0.82, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3,4-diethoxypyrrolidine;hydrochloride is sourced from PubChem (CID 66592002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).