1,1-dimethylpyrrolidin-1-ium-2-carboxylate

C7H13NO2 — CID 554

IUPAC1,1-dimethylpyrrolidin-1-ium-2-carboxylate
SMILESC[N+]1(C)CCCC1C(=O)[O-]
InChIInChI=1S/C7H13NO2/c1-8(2)5-3-4-6(8)7(9)10/h6H,3-5H2,1-2H3
InChIKeyCMUNUTVVOOHQPW-UHFFFAOYSA-N
MW143.19 g/mol
LogP-1.02
Rot. Bonds1

About 1,1-dimethylpyrrolidin-1-ium-2-carboxylate

1,1-dimethylpyrrolidin-1-ium-2-carboxylate (PubChem CID 554) has the molecular formula C7H13NO2 and a molecular weight of 143.19 g/mol. Its IUPAC name is 1,1-dimethylpyrrolidin-1-ium-2-carboxylate.

Molecular Properties

Compound Name1,1-dimethylpyrrolidin-1-ium-2-carboxylate
PubChem CID554
Molecular FormulaC7H13NO2
Molecular Weight143.19 g/mol
Exact Mass143.09
IUPAC Name1,1-dimethylpyrrolidin-1-ium-2-carboxylate
SMILESC[N+]1(C)CCCC1C(=O)[O-]
InChIInChI=1S/C7H13NO2/c1-8(2)5-3-4-6(8)7(9)10/h6H,3-5H2,1-2H3
InChIKeyCMUNUTVVOOHQPW-UHFFFAOYSA-N
XLogP-1.02
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.19
LogP ≤ 5-1.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 1,1-dimethylpyrrolidin-1-ium-2-carboxylate?
The IUPAC name of 1,1-dimethylpyrrolidin-1-ium-2-carboxylate (CID 554) is 1,1-dimethylpyrrolidin-1-ium-2-carboxylate.
What is the SMILES notation for 1,1-dimethylpyrrolidin-1-ium-2-carboxylate?
The canonical SMILES for 1,1-dimethylpyrrolidin-1-ium-2-carboxylate is C[N+]1(C)CCCC1C(=O)[O-].
What is the InChIKey of 1,1-dimethylpyrrolidin-1-ium-2-carboxylate?
The InChIKey is CMUNUTVVOOHQPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO2/c1-8(2)5-3-4-6(8)7(9)10/h6H,3-5H2,1-2H3.
What are the key properties of 1,1-dimethylpyrrolidin-1-ium-2-carboxylate?
1,1-dimethylpyrrolidin-1-ium-2-carboxylate has a molecular weight of 143.19 g/mol, XLogP of -1.02, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethylpyrrolidin-1-ium-2-carboxylate is sourced from PubChem (CID 554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).