3-(carboxymethyl)-4-prop-1-en-2-ylpyrrolidin-1-ium-2-carboxylate

C10H15NO4 — CID 5242831

IUPAC3-(carboxymethyl)-4-prop-1-en-2-ylpyrrolidin-1-ium-2-carboxylate
SMILESC=C(C)C1C[NH2+]C(C(=O)[O-])C1CC(=O)O
InChIInChI=1S/C10H15NO4/c1-5(2)7-4-11-9(10(14)15)6(7)3-8(12)13/h6-7,9,11H,1,3-4H2,2H3,(H,12,13)(H,14,15)
InChIKeyVLSMHEGGTFMBBZ-UHFFFAOYSA-N
MW213.23 g/mol
LogP-2.03
Rot. Bonds4

About 3-(carboxymethyl)-4-prop-1-en-2-ylpyrrolidin-1-ium-2-carboxylate

3-(carboxymethyl)-4-prop-1-en-2-ylpyrrolidin-1-ium-2-carboxylate (PubChem CID 5242831) has the molecular formula C10H15NO4 and a molecular weight of 213.23 g/mol. Its IUPAC name is 3-(carboxymethyl)-4-prop-1-en-2-ylpyrrolidin-1-ium-2-carboxylate.

Molecular Properties

Compound Name3-(carboxymethyl)-4-prop-1-en-2-ylpyrrolidin-1-ium-2-carboxylate
PubChem CID5242831
Molecular FormulaC10H15NO4
Molecular Weight213.23 g/mol
Exact Mass213.10
IUPAC Name3-(carboxymethyl)-4-prop-1-en-2-ylpyrrolidin-1-ium-2-carboxylate
SMILESC=C(C)C1C[NH2+]C(C(=O)[O-])C1CC(=O)O
InChIInChI=1S/C10H15NO4/c1-5(2)7-4-11-9(10(14)15)6(7)3-8(12)13/h6-7,9,11H,1,3-4H2,2H3,(H,12,13)(H,14,15)
InChIKeyVLSMHEGGTFMBBZ-UHFFFAOYSA-N
XLogP-2.03
TPSA94.04 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.23
LogP ≤ 5-2.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(carboxymethyl)-4-prop-1-en-2-ylpyrrolidin-1-ium-2-carboxylate?
The IUPAC name of 3-(carboxymethyl)-4-prop-1-en-2-ylpyrrolidin-1-ium-2-carboxylate (CID 5242831) is 3-(carboxymethyl)-4-prop-1-en-2-ylpyrrolidin-1-ium-2-carboxylate.
What is the SMILES notation for 3-(carboxymethyl)-4-prop-1-en-2-ylpyrrolidin-1-ium-2-carboxylate?
The canonical SMILES for 3-(carboxymethyl)-4-prop-1-en-2-ylpyrrolidin-1-ium-2-carboxylate is C=C(C)C1C[NH2+]C(C(=O)[O-])C1CC(=O)O.
What is the InChIKey of 3-(carboxymethyl)-4-prop-1-en-2-ylpyrrolidin-1-ium-2-carboxylate?
The InChIKey is VLSMHEGGTFMBBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO4/c1-5(2)7-4-11-9(10(14)15)6(7)3-8(12)13/h6-7,9,11H,1,3-4H2,2H3,(H,12,13)(H,14,15).
What are the key properties of 3-(carboxymethyl)-4-prop-1-en-2-ylpyrrolidin-1-ium-2-carboxylate?
3-(carboxymethyl)-4-prop-1-en-2-ylpyrrolidin-1-ium-2-carboxylate has a molecular weight of 213.23 g/mol, XLogP of -2.03, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(carboxymethyl)-4-prop-1-en-2-ylpyrrolidin-1-ium-2-carboxylate is sourced from PubChem (CID 5242831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).