prop-2-enyl 4-aminobutanoate

C7H13NO2 — CID 54235315

IUPACprop-2-enyl 4-aminobutanoate
SMILESC=CCOC(=O)CCCN
InChIInChI=1S/C7H13NO2/c1-2-6-10-7(9)4-3-5-8/h2H,1,3-6,8H2
InChIKeyQMDLISGNOMTRLA-UHFFFAOYSA-N
MW143.19 g/mol
LogP0.45
Rot. Bonds5

About prop-2-enyl 4-aminobutanoate

prop-2-enyl 4-aminobutanoate (PubChem CID 54235315) has the molecular formula C7H13NO2 and a molecular weight of 143.19 g/mol. Its IUPAC name is prop-2-enyl 4-aminobutanoate.

Molecular Properties

Compound Nameprop-2-enyl 4-aminobutanoate
PubChem CID54235315
Molecular FormulaC7H13NO2
Molecular Weight143.19 g/mol
Exact Mass143.09
IUPAC Nameprop-2-enyl 4-aminobutanoate
SMILESC=CCOC(=O)CCCN
InChIInChI=1S/C7H13NO2/c1-2-6-10-7(9)4-3-5-8/h2H,1,3-6,8H2
InChIKeyQMDLISGNOMTRLA-UHFFFAOYSA-N
XLogP0.45
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.19
LogP ≤ 50.45
H-Bond Donors ≤ 51
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 prop-2-enyl 4-aminobutanoate?
The IUPAC name of prop-2-enyl 4-aminobutanoate (CID 54235315) is prop-2-enyl 4-aminobutanoate.
What is the SMILES notation for prop-2-enyl 4-aminobutanoate?
The canonical SMILES for prop-2-enyl 4-aminobutanoate is C=CCOC(=O)CCCN.
What is the InChIKey of prop-2-enyl 4-aminobutanoate?
The InChIKey is QMDLISGNOMTRLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO2/c1-2-6-10-7(9)4-3-5-8/h2H,1,3-6,8H2.
What are the key properties of prop-2-enyl 4-aminobutanoate?
prop-2-enyl 4-aminobutanoate has a molecular weight of 143.19 g/mol, XLogP of 0.45, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 4-aminobutanoate is sourced from PubChem (CID 54235315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).