3-[1-(3-methylbut-3-enyl)pyrrolidin-3-yl]propanoic acid

C12H21NO2 — CID 114473227

IUPAC3-[1-(3-methylbut-3-enyl)pyrrolidin-3-yl]propanoic acid
SMILESC=C(C)CCN1CCC(CCC(=O)O)C1
InChIInChI=1S/C12H21NO2/c1-10(2)5-7-13-8-6-11(9-13)3-4-12(14)15/h11H,1,3-9H2,2H3,(H,14,15)
InChIKeyVCINCVOKQSSMMB-UHFFFAOYSA-N
MW211.30 g/mol
LogP2.14
Rot. Bonds6

About 3-[1-(3-methylbut-3-enyl)pyrrolidin-3-yl]propanoic acid

3-[1-(3-methylbut-3-enyl)pyrrolidin-3-yl]propanoic acid (PubChem CID 114473227) has the molecular formula C12H21NO2 and a molecular weight of 211.30 g/mol. Its IUPAC name is 3-[1-(3-methylbut-3-enyl)pyrrolidin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(3-methylbut-3-enyl)pyrrolidin-3-yl]propanoic acid
PubChem CID114473227
Molecular FormulaC12H21NO2
Molecular Weight211.30 g/mol
Exact Mass211.16
IUPAC Name3-[1-(3-methylbut-3-enyl)pyrrolidin-3-yl]propanoic acid
SMILESC=C(C)CCN1CCC(CCC(=O)O)C1
InChIInChI=1S/C12H21NO2/c1-10(2)5-7-13-8-6-11(9-13)3-4-12(14)15/h11H,1,3-9H2,2H3,(H,14,15)
InChIKeyVCINCVOKQSSMMB-UHFFFAOYSA-N
XLogP2.14
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.30
LogP ≤ 52.14
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 3-[1-(3-methylbut-3-enyl)pyrrolidin-3-yl]propanoic acid?
The IUPAC name of 3-[1-(3-methylbut-3-enyl)pyrrolidin-3-yl]propanoic acid (CID 114473227) is 3-[1-(3-methylbut-3-enyl)pyrrolidin-3-yl]propanoic acid.
What is the SMILES notation for 3-[1-(3-methylbut-3-enyl)pyrrolidin-3-yl]propanoic acid?
The canonical SMILES for 3-[1-(3-methylbut-3-enyl)pyrrolidin-3-yl]propanoic acid is C=C(C)CCN1CCC(CCC(=O)O)C1.
What is the InChIKey of 3-[1-(3-methylbut-3-enyl)pyrrolidin-3-yl]propanoic acid?
The InChIKey is VCINCVOKQSSMMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO2/c1-10(2)5-7-13-8-6-11(9-13)3-4-12(14)15/h11H,1,3-9H2,2H3,(H,14,15).
What are the key properties of 3-[1-(3-methylbut-3-enyl)pyrrolidin-3-yl]propanoic acid?
3-[1-(3-methylbut-3-enyl)pyrrolidin-3-yl]propanoic acid has a molecular weight of 211.30 g/mol, XLogP of 2.14, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-methylbut-3-enyl)pyrrolidin-3-yl]propanoic acid is sourced from PubChem (CID 114473227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).