1-methyl-1-prop-2-enylpyrrolidin-1-ium-3-carboxylic acid

C9H16NO2+ — CID 19900214

IUPAC1-methyl-1-prop-2-enylpyrrolidin-1-ium-3-carboxylic acid
SMILESC=CC[N+]1(C)CCC(C(=O)O)C1
InChIInChI=1S/C9H15NO2/c1-3-5-10(2)6-4-8(7-10)9(11)12/h3,8H,1,4-7H2,2H3/p+1
InChIKeyRZNNCHVVXRNXRL-UHFFFAOYSA-O
MW170.23 g/mol
LogP0.72
Rot. Bonds3

About 1-methyl-1-prop-2-enylpyrrolidin-1-ium-3-carboxylic acid

1-methyl-1-prop-2-enylpyrrolidin-1-ium-3-carboxylic acid (PubChem CID 19900214) has the molecular formula C9H16NO2+ and a molecular weight of 170.23 g/mol. Its IUPAC name is 1-methyl-1-prop-2-enylpyrrolidin-1-ium-3-carboxylic acid.

Molecular Properties

Compound Name1-methyl-1-prop-2-enylpyrrolidin-1-ium-3-carboxylic acid
PubChem CID19900214
Molecular FormulaC9H16NO2+
Molecular Weight170.23 g/mol
Exact Mass170.12
IUPAC Name1-methyl-1-prop-2-enylpyrrolidin-1-ium-3-carboxylic acid
SMILESC=CC[N+]1(C)CCC(C(=O)O)C1
InChIInChI=1S/C9H15NO2/c1-3-5-10(2)6-4-8(7-10)9(11)12/h3,8H,1,4-7H2,2H3/p+1
InChIKeyRZNNCHVVXRNXRL-UHFFFAOYSA-O
XLogP0.72
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.23
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-1-prop-2-enylpyrrolidin-1-ium-3-carboxylic acid?
The IUPAC name of 1-methyl-1-prop-2-enylpyrrolidin-1-ium-3-carboxylic acid (CID 19900214) is 1-methyl-1-prop-2-enylpyrrolidin-1-ium-3-carboxylic acid.
What is the SMILES notation for 1-methyl-1-prop-2-enylpyrrolidin-1-ium-3-carboxylic acid?
The canonical SMILES for 1-methyl-1-prop-2-enylpyrrolidin-1-ium-3-carboxylic acid is C=CC[N+]1(C)CCC(C(=O)O)C1.
What is the InChIKey of 1-methyl-1-prop-2-enylpyrrolidin-1-ium-3-carboxylic acid?
The InChIKey is RZNNCHVVXRNXRL-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H15NO2/c1-3-5-10(2)6-4-8(7-10)9(11)12/h3,8H,1,4-7H2,2H3/p+1.
What are the key properties of 1-methyl-1-prop-2-enylpyrrolidin-1-ium-3-carboxylic acid?
1-methyl-1-prop-2-enylpyrrolidin-1-ium-3-carboxylic acid has a molecular weight of 170.23 g/mol, XLogP of 0.72, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-prop-2-enylpyrrolidin-1-ium-3-carboxylic acid is sourced from PubChem (CID 19900214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).