2-methylpropyl 4-hydroxy-1,1-dimethylpyrrolidin-1-ium-2-carboxylate

C11H22NO3+ — CID 11427865

IUPAC2-methylpropyl 4-hydroxy-1,1-dimethylpyrrolidin-1-ium-2-carboxylate
SMILESCC(C)COC(=O)C1CC(O)C[N+]1(C)C
InChIInChI=1S/C11H22NO3/c1-8(2)7-15-11(14)10-5-9(13)6-12(10,3)4/h8-10,13H,5-7H2,1-4H3/q+1
InChIKeySELRETIXQCLSBA-UHFFFAOYSA-N
MW216.30 g/mol
LogP0.40
Rot. Bonds3

About 2-methylpropyl 4-hydroxy-1,1-dimethylpyrrolidin-1-ium-2-carboxylate

2-methylpropyl 4-hydroxy-1,1-dimethylpyrrolidin-1-ium-2-carboxylate (PubChem CID 11427865) has the molecular formula C11H22NO3+ and a molecular weight of 216.30 g/mol. Its IUPAC name is 2-methylpropyl 4-hydroxy-1,1-dimethylpyrrolidin-1-ium-2-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 4-hydroxy-1,1-dimethylpyrrolidin-1-ium-2-carboxylate
PubChem CID11427865
Molecular FormulaC11H22NO3+
Molecular Weight216.30 g/mol
Exact Mass216.16
IUPAC Name2-methylpropyl 4-hydroxy-1,1-dimethylpyrrolidin-1-ium-2-carboxylate
SMILESCC(C)COC(=O)C1CC(O)C[N+]1(C)C
InChIInChI=1S/C11H22NO3/c1-8(2)7-15-11(14)10-5-9(13)6-12(10,3)4/h8-10,13H,5-7H2,1-4H3/q+1
InChIKeySELRETIXQCLSBA-UHFFFAOYSA-N
XLogP0.40
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.30
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 4-hydroxy-1,1-dimethylpyrrolidin-1-ium-2-carboxylate?
The IUPAC name of 2-methylpropyl 4-hydroxy-1,1-dimethylpyrrolidin-1-ium-2-carboxylate (CID 11427865) is 2-methylpropyl 4-hydroxy-1,1-dimethylpyrrolidin-1-ium-2-carboxylate.
What is the SMILES notation for 2-methylpropyl 4-hydroxy-1,1-dimethylpyrrolidin-1-ium-2-carboxylate?
The canonical SMILES for 2-methylpropyl 4-hydroxy-1,1-dimethylpyrrolidin-1-ium-2-carboxylate is CC(C)COC(=O)C1CC(O)C[N+]1(C)C.
What is the InChIKey of 2-methylpropyl 4-hydroxy-1,1-dimethylpyrrolidin-1-ium-2-carboxylate?
The InChIKey is SELRETIXQCLSBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22NO3/c1-8(2)7-15-11(14)10-5-9(13)6-12(10,3)4/h8-10,13H,5-7H2,1-4H3/q+1.
What are the key properties of 2-methylpropyl 4-hydroxy-1,1-dimethylpyrrolidin-1-ium-2-carboxylate?
2-methylpropyl 4-hydroxy-1,1-dimethylpyrrolidin-1-ium-2-carboxylate has a molecular weight of 216.30 g/mol, XLogP of 0.40, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 4-hydroxy-1,1-dimethylpyrrolidin-1-ium-2-carboxylate is sourced from PubChem (CID 11427865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).