(3S,4R)-3,4-diethoxy-1-methylpyrrolidine

C9H19NO2 — CID 66596325

IUPAC(3S,4R)-3,4-diethoxy-1-methylpyrrolidine
SMILESCCO[C@H]1CN(C)C[C@H]1OCC
InChIInChI=1S/C9H19NO2/c1-4-11-8-6-10(3)7-9(8)12-5-2/h8-9H,4-7H2,1-3H3/t8-,9+
InChIKeyBQKDUGFYWUDGDM-DTORHVGOSA-N
MW173.26 g/mol
LogP0.74
Rot. Bonds4

About (3S,4R)-3,4-diethoxy-1-methylpyrrolidine

(3S,4R)-3,4-diethoxy-1-methylpyrrolidine (PubChem CID 66596325) has the molecular formula C9H19NO2 and a molecular weight of 173.26 g/mol. Its IUPAC name is (3S,4R)-3,4-diethoxy-1-methylpyrrolidine.

Molecular Properties

Compound Name(3S,4R)-3,4-diethoxy-1-methylpyrrolidine
PubChem CID66596325
Molecular FormulaC9H19NO2
Molecular Weight173.26 g/mol
Exact Mass173.14
IUPAC Name(3S,4R)-3,4-diethoxy-1-methylpyrrolidine
SMILESCCO[C@H]1CN(C)C[C@H]1OCC
InChIInChI=1S/C9H19NO2/c1-4-11-8-6-10(3)7-9(8)12-5-2/h8-9H,4-7H2,1-3H3/t8-,9+
InChIKeyBQKDUGFYWUDGDM-DTORHVGOSA-N
XLogP0.74
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.26
LogP ≤ 50.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3,4-diethoxy-1-methylpyrrolidine?
The IUPAC name of (3S,4R)-3,4-diethoxy-1-methylpyrrolidine (CID 66596325) is (3S,4R)-3,4-diethoxy-1-methylpyrrolidine.
What is the SMILES notation for (3S,4R)-3,4-diethoxy-1-methylpyrrolidine?
The canonical SMILES for (3S,4R)-3,4-diethoxy-1-methylpyrrolidine is CCO[C@H]1CN(C)C[C@H]1OCC.
What is the InChIKey of (3S,4R)-3,4-diethoxy-1-methylpyrrolidine?
The InChIKey is BQKDUGFYWUDGDM-DTORHVGOSA-N. The full InChI is InChI=1S/C9H19NO2/c1-4-11-8-6-10(3)7-9(8)12-5-2/h8-9H,4-7H2,1-3H3/t8-,9+.
What are the key properties of (3S,4R)-3,4-diethoxy-1-methylpyrrolidine?
(3S,4R)-3,4-diethoxy-1-methylpyrrolidine has a molecular weight of 173.26 g/mol, XLogP of 0.74, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3,4-diethoxy-1-methylpyrrolidine is sourced from PubChem (CID 66596325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).