3-ethynyl-3-methoxypyrrolidine;hydrochloride

C7H12ClNO — CID 140766580

IUPAC3-ethynyl-3-methoxypyrrolidine;hydrochloride
SMILESC#CC1(OC)CCNC1.Cl
InChIInChI=1S/C7H11NO.ClH/c1-3-7(9-2)4-5-8-6-7;/h1,8H,4-6H2,2H3;1H
InChIKeyQDZNCQNAUMDMKE-UHFFFAOYSA-N
MW161.63 g/mol
LogP0.42
Rot. Bonds1

About 3-ethynyl-3-methoxypyrrolidine;hydrochloride

3-ethynyl-3-methoxypyrrolidine;hydrochloride (PubChem CID 140766580) has the molecular formula C7H12ClNO and a molecular weight of 161.63 g/mol. Its IUPAC name is 3-ethynyl-3-methoxypyrrolidine;hydrochloride.

Molecular Properties

Compound Name3-ethynyl-3-methoxypyrrolidine;hydrochloride
PubChem CID140766580
Molecular FormulaC7H12ClNO
Molecular Weight161.63 g/mol
Exact Mass161.06
IUPAC Name3-ethynyl-3-methoxypyrrolidine;hydrochloride
SMILESC#CC1(OC)CCNC1.Cl
InChIInChI=1S/C7H11NO.ClH/c1-3-7(9-2)4-5-8-6-7;/h1,8H,4-6H2,2H3;1H
InChIKeyQDZNCQNAUMDMKE-UHFFFAOYSA-N
XLogP0.42
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.63
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-ethynyl-3-methoxypyrrolidine;hydrochloride?
The IUPAC name of 3-ethynyl-3-methoxypyrrolidine;hydrochloride (CID 140766580) is 3-ethynyl-3-methoxypyrrolidine;hydrochloride.
What is the SMILES notation for 3-ethynyl-3-methoxypyrrolidine;hydrochloride?
The canonical SMILES for 3-ethynyl-3-methoxypyrrolidine;hydrochloride is C#CC1(OC)CCNC1.Cl.
What is the InChIKey of 3-ethynyl-3-methoxypyrrolidine;hydrochloride?
The InChIKey is QDZNCQNAUMDMKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO.ClH/c1-3-7(9-2)4-5-8-6-7;/h1,8H,4-6H2,2H3;1H.
What are the key properties of 3-ethynyl-3-methoxypyrrolidine;hydrochloride?
3-ethynyl-3-methoxypyrrolidine;hydrochloride has a molecular weight of 161.63 g/mol, XLogP of 0.42, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethynyl-3-methoxypyrrolidine;hydrochloride is sourced from PubChem (CID 140766580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).