1-[(2R)-2-(hydroxymethyl)pent-4-enyl]-2,2-dimethylpyrrolidine-3-carboxylic acid

C13H23NO3 — CID 141177827

IUPAC1-[(2R)-2-(hydroxymethyl)pent-4-enyl]-2,2-dimethylpyrrolidine-3-carboxylic acid
SMILESC=CCC(CO)CN1CCC(C(=O)O)C1(C)C
InChIInChI=1S/C13H23NO3/c1-4-5-10(9-15)8-14-7-6-11(12(16)17)13(14,2)3/h4,10-11,15H,1,5-9H2,2-3H3,(H,16,17)
InChIKeyCXALLYSVWHMVQE-UHFFFAOYSA-N
MW241.33 g/mol
LogP1.36
Rot. Bonds6

About 1-[(2R)-2-(hydroxymethyl)pent-4-enyl]-2,2-dimethylpyrrolidine-3-carboxylic acid

1-[(2R)-2-(hydroxymethyl)pent-4-enyl]-2,2-dimethylpyrrolidine-3-carboxylic acid (PubChem CID 141177827) has the molecular formula C13H23NO3 and a molecular weight of 241.33 g/mol. Its IUPAC name is 1-[(2R)-2-(hydroxymethyl)pent-4-enyl]-2,2-dimethylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(2R)-2-(hydroxymethyl)pent-4-enyl]-2,2-dimethylpyrrolidine-3-carboxylic acid
PubChem CID141177827
Molecular FormulaC13H23NO3
Molecular Weight241.33 g/mol
Exact Mass241.17
IUPAC Name1-[(2R)-2-(hydroxymethyl)pent-4-enyl]-2,2-dimethylpyrrolidine-3-carboxylic acid
SMILESC=CCC(CO)CN1CCC(C(=O)O)C1(C)C
InChIInChI=1S/C13H23NO3/c1-4-5-10(9-15)8-14-7-6-11(12(16)17)13(14,2)3/h4,10-11,15H,1,5-9H2,2-3H3,(H,16,17)
InChIKeyCXALLYSVWHMVQE-UHFFFAOYSA-N
XLogP1.36
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 51.36
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 1-[(2R)-2-(hydroxymethyl)pent-4-enyl]-2,2-dimethylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[(2R)-2-(hydroxymethyl)pent-4-enyl]-2,2-dimethylpyrrolidine-3-carboxylic acid (CID 141177827) is 1-[(2R)-2-(hydroxymethyl)pent-4-enyl]-2,2-dimethylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[(2R)-2-(hydroxymethyl)pent-4-enyl]-2,2-dimethylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[(2R)-2-(hydroxymethyl)pent-4-enyl]-2,2-dimethylpyrrolidine-3-carboxylic acid is C=CCC(CO)CN1CCC(C(=O)O)C1(C)C.
What is the InChIKey of 1-[(2R)-2-(hydroxymethyl)pent-4-enyl]-2,2-dimethylpyrrolidine-3-carboxylic acid?
The InChIKey is CXALLYSVWHMVQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO3/c1-4-5-10(9-15)8-14-7-6-11(12(16)17)13(14,2)3/h4,10-11,15H,1,5-9H2,2-3H3,(H,16,17).
What are the key properties of 1-[(2R)-2-(hydroxymethyl)pent-4-enyl]-2,2-dimethylpyrrolidine-3-carboxylic acid?
1-[(2R)-2-(hydroxymethyl)pent-4-enyl]-2,2-dimethylpyrrolidine-3-carboxylic acid has a molecular weight of 241.33 g/mol, XLogP of 1.36, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-(hydroxymethyl)pent-4-enyl]-2,2-dimethylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 141177827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).