(3S,4S)-3,4-dimethoxypyrrolidine;hydrochloride

C6H14ClNO2 — CID 23537231

IUPAC(3S,4S)-3,4-dimethoxypyrrolidine;hydrochloride
SMILESCO[C@H]1CNC[C@@H]1OC.Cl
InChIInChI=1S/C6H13NO2.ClH/c1-8-5-3-7-4-6(5)9-2;/h5-7H,3-4H2,1-2H3;1H/t5-,6-;/m0./s1
InChIKeyXHADJZKQYPPMFA-GEMLJDPKSA-N
MW167.64 g/mol
LogP0.04
Rot. Bonds2

About (3S,4S)-3,4-dimethoxypyrrolidine;hydrochloride

(3S,4S)-3,4-dimethoxypyrrolidine;hydrochloride (PubChem CID 23537231) has the molecular formula C6H14ClNO2 and a molecular weight of 167.64 g/mol. Its IUPAC name is (3S,4S)-3,4-dimethoxypyrrolidine;hydrochloride.

Molecular Properties

Compound Name(3S,4S)-3,4-dimethoxypyrrolidine;hydrochloride
PubChem CID23537231
Molecular FormulaC6H14ClNO2
Molecular Weight167.64 g/mol
Exact Mass167.07
IUPAC Name(3S,4S)-3,4-dimethoxypyrrolidine;hydrochloride
SMILESCO[C@H]1CNC[C@@H]1OC.Cl
InChIInChI=1S/C6H13NO2.ClH/c1-8-5-3-7-4-6(5)9-2;/h5-7H,3-4H2,1-2H3;1H/t5-,6-;/m0./s1
InChIKeyXHADJZKQYPPMFA-GEMLJDPKSA-N
XLogP0.04
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.64
LogP ≤ 50.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3,4-dimethoxypyrrolidine;hydrochloride?
The IUPAC name of (3S,4S)-3,4-dimethoxypyrrolidine;hydrochloride (CID 23537231) is (3S,4S)-3,4-dimethoxypyrrolidine;hydrochloride.
What is the SMILES notation for (3S,4S)-3,4-dimethoxypyrrolidine;hydrochloride?
The canonical SMILES for (3S,4S)-3,4-dimethoxypyrrolidine;hydrochloride is CO[C@H]1CNC[C@@H]1OC.Cl.
What is the InChIKey of (3S,4S)-3,4-dimethoxypyrrolidine;hydrochloride?
The InChIKey is XHADJZKQYPPMFA-GEMLJDPKSA-N. The full InChI is InChI=1S/C6H13NO2.ClH/c1-8-5-3-7-4-6(5)9-2;/h5-7H,3-4H2,1-2H3;1H/t5-,6-;/m0./s1.
What are the key properties of (3S,4S)-3,4-dimethoxypyrrolidine;hydrochloride?
(3S,4S)-3,4-dimethoxypyrrolidine;hydrochloride has a molecular weight of 167.64 g/mol, XLogP of 0.04, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3,4-dimethoxypyrrolidine;hydrochloride is sourced from PubChem (CID 23537231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).