prop-2-enyl 4-aminobutanoate;hydrochloride

C7H14ClNO2 — CID 170918105

IUPACprop-2-enyl 4-aminobutanoate;hydrochloride
SMILESC=CCOC(=O)CCCN.Cl
InChIInChI=1S/C7H13NO2.ClH/c1-2-6-10-7(9)4-3-5-8;/h2H,1,3-6,8H2;1H
InChIKeyHYINYDFUMHCHRV-UHFFFAOYSA-N
MW179.65 g/mol
LogP0.88
Rot. Bonds5

About prop-2-enyl 4-aminobutanoate;hydrochloride

prop-2-enyl 4-aminobutanoate;hydrochloride (PubChem CID 170918105) has the molecular formula C7H14ClNO2 and a molecular weight of 179.65 g/mol. Its IUPAC name is prop-2-enyl 4-aminobutanoate;hydrochloride.

Molecular Properties

Compound Nameprop-2-enyl 4-aminobutanoate;hydrochloride
PubChem CID170918105
Molecular FormulaC7H14ClNO2
Molecular Weight179.65 g/mol
Exact Mass179.07
IUPAC Nameprop-2-enyl 4-aminobutanoate;hydrochloride
SMILESC=CCOC(=O)CCCN.Cl
InChIInChI=1S/C7H13NO2.ClH/c1-2-6-10-7(9)4-3-5-8;/h2H,1,3-6,8H2;1H
InChIKeyHYINYDFUMHCHRV-UHFFFAOYSA-N
XLogP0.88
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.65
LogP ≤ 50.88
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;hydrochloride?
The IUPAC name of prop-2-enyl 4-aminobutanoate;hydrochloride (CID 170918105) is prop-2-enyl 4-aminobutanoate;hydrochloride.
What is the SMILES notation for prop-2-enyl 4-aminobutanoate;hydrochloride?
The canonical SMILES for prop-2-enyl 4-aminobutanoate;hydrochloride is C=CCOC(=O)CCCN.Cl.
What is the InChIKey of prop-2-enyl 4-aminobutanoate;hydrochloride?
The InChIKey is HYINYDFUMHCHRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO2.ClH/c1-2-6-10-7(9)4-3-5-8;/h2H,1,3-6,8H2;1H.
What are the key properties of prop-2-enyl 4-aminobutanoate;hydrochloride?
prop-2-enyl 4-aminobutanoate;hydrochloride has a molecular weight of 179.65 g/mol, XLogP of 0.88, 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;hydrochloride is sourced from PubChem (CID 170918105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).