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

C9H18NO3+ — CID 11336012

IUPACethyl 4-hydroxy-1,1-dimethylpyrrolidin-1-ium-2-carboxylate
SMILESCCOC(=O)C1CC(O)C[N+]1(C)C
InChIInChI=1S/C9H18NO3/c1-4-13-9(12)8-5-7(11)6-10(8,2)3/h7-8,11H,4-6H2,1-3H3/q+1
InChIKeyZFUKARRYOGDGDK-UHFFFAOYSA-N
MW188.25 g/mol
LogP-0.24
Rot. Bonds2

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

ethyl 4-hydroxy-1,1-dimethylpyrrolidin-1-ium-2-carboxylate (PubChem CID 11336012) has the molecular formula C9H18NO3+ and a molecular weight of 188.25 g/mol. Its IUPAC name is ethyl 4-hydroxy-1,1-dimethylpyrrolidin-1-ium-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-hydroxy-1,1-dimethylpyrrolidin-1-ium-2-carboxylate
PubChem CID11336012
Molecular FormulaC9H18NO3+
Molecular Weight188.25 g/mol
Exact Mass188.13
IUPAC Nameethyl 4-hydroxy-1,1-dimethylpyrrolidin-1-ium-2-carboxylate
SMILESCCOC(=O)C1CC(O)C[N+]1(C)C
InChIInChI=1S/C9H18NO3/c1-4-13-9(12)8-5-7(11)6-10(8,2)3/h7-8,11H,4-6H2,1-3H3/q+1
InChIKeyZFUKARRYOGDGDK-UHFFFAOYSA-N
XLogP-0.24
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.25
LogP ≤ 5-0.24
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 ethyl 4-hydroxy-1,1-dimethylpyrrolidin-1-ium-2-carboxylate?
The IUPAC name of ethyl 4-hydroxy-1,1-dimethylpyrrolidin-1-ium-2-carboxylate (CID 11336012) is ethyl 4-hydroxy-1,1-dimethylpyrrolidin-1-ium-2-carboxylate.
What is the SMILES notation for ethyl 4-hydroxy-1,1-dimethylpyrrolidin-1-ium-2-carboxylate?
The canonical SMILES for ethyl 4-hydroxy-1,1-dimethylpyrrolidin-1-ium-2-carboxylate is CCOC(=O)C1CC(O)C[N+]1(C)C.
What is the InChIKey of ethyl 4-hydroxy-1,1-dimethylpyrrolidin-1-ium-2-carboxylate?
The InChIKey is ZFUKARRYOGDGDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18NO3/c1-4-13-9(12)8-5-7(11)6-10(8,2)3/h7-8,11H,4-6H2,1-3H3/q+1.
What are the key properties of ethyl 4-hydroxy-1,1-dimethylpyrrolidin-1-ium-2-carboxylate?
ethyl 4-hydroxy-1,1-dimethylpyrrolidin-1-ium-2-carboxylate has a molecular weight of 188.25 g/mol, XLogP of -0.24, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-hydroxy-1,1-dimethylpyrrolidin-1-ium-2-carboxylate is sourced from PubChem (CID 11336012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).