1-(3-methylbut-2-enyl)pyrrolidine-3-carboxylic acid

C10H17NO2 — CID 63031872

IUPAC1-(3-methylbut-2-enyl)pyrrolidine-3-carboxylic acid
SMILESCC(C)=CCN1CCC(C(=O)O)C1
InChIInChI=1S/C10H17NO2/c1-8(2)3-5-11-6-4-9(7-11)10(12)13/h3,9H,4-7H2,1-2H3,(H,12,13)
InChIKeyNQTINUQYSWXQPX-UHFFFAOYSA-N
MW183.25 g/mol
LogP1.36
Rot. Bonds3

About 1-(3-methylbut-2-enyl)pyrrolidine-3-carboxylic acid

1-(3-methylbut-2-enyl)pyrrolidine-3-carboxylic acid (PubChem CID 63031872) has the molecular formula C10H17NO2 and a molecular weight of 183.25 g/mol. Its IUPAC name is 1-(3-methylbut-2-enyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(3-methylbut-2-enyl)pyrrolidine-3-carboxylic acid
PubChem CID63031872
Molecular FormulaC10H17NO2
Molecular Weight183.25 g/mol
Exact Mass183.13
IUPAC Name1-(3-methylbut-2-enyl)pyrrolidine-3-carboxylic acid
SMILESCC(C)=CCN1CCC(C(=O)O)C1
InChIInChI=1S/C10H17NO2/c1-8(2)3-5-11-6-4-9(7-11)10(12)13/h3,9H,4-7H2,1-2H3,(H,12,13)
InChIKeyNQTINUQYSWXQPX-UHFFFAOYSA-N
XLogP1.36
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.25
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-(3-methylbut-2-enyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(3-methylbut-2-enyl)pyrrolidine-3-carboxylic acid (CID 63031872) is 1-(3-methylbut-2-enyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(3-methylbut-2-enyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(3-methylbut-2-enyl)pyrrolidine-3-carboxylic acid is CC(C)=CCN1CCC(C(=O)O)C1.
What is the InChIKey of 1-(3-methylbut-2-enyl)pyrrolidine-3-carboxylic acid?
The InChIKey is NQTINUQYSWXQPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO2/c1-8(2)3-5-11-6-4-9(7-11)10(12)13/h3,9H,4-7H2,1-2H3,(H,12,13).
What are the key properties of 1-(3-methylbut-2-enyl)pyrrolidine-3-carboxylic acid?
1-(3-methylbut-2-enyl)pyrrolidine-3-carboxylic acid has a molecular weight of 183.25 g/mol, XLogP of 1.36, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylbut-2-enyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63031872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).