3-[[bis(prop-2-enyl)amino]methyl]-4-(4-fluorophenyl)-4-oxobutanoic acid

C17H20FNO3 — CID 82098864

IUPAC3-[[bis(prop-2-enyl)amino]methyl]-4-(4-fluorophenyl)-4-oxobutanoic acid
SMILESC=CCN(CC=C)CC(CC(=O)O)C(=O)c1ccc(F)cc1
InChIInChI=1S/C17H20FNO3/c1-3-9-19(10-4-2)12-14(11-16(20)21)17(22)13-5-7-15(18)8-6-13/h3-8,14H,1-2,9-12H2,(H,20,21)
InChIKeyDFMBAQLZLHGNJX-UHFFFAOYSA-N
MW305.35 g/mol
LogP2.77
Rot. Bonds10

About 3-[[bis(prop-2-enyl)amino]methyl]-4-(4-fluorophenyl)-4-oxobutanoic acid

3-[[bis(prop-2-enyl)amino]methyl]-4-(4-fluorophenyl)-4-oxobutanoic acid (PubChem CID 82098864) has the molecular formula C17H20FNO3 and a molecular weight of 305.35 g/mol. Its IUPAC name is 3-[[bis(prop-2-enyl)amino]methyl]-4-(4-fluorophenyl)-4-oxobutanoic acid.

Molecular Properties

Compound Name3-[[bis(prop-2-enyl)amino]methyl]-4-(4-fluorophenyl)-4-oxobutanoic acid
PubChem CID82098864
Molecular FormulaC17H20FNO3
Molecular Weight305.35 g/mol
Exact Mass305.14
IUPAC Name3-[[bis(prop-2-enyl)amino]methyl]-4-(4-fluorophenyl)-4-oxobutanoic acid
SMILESC=CCN(CC=C)CC(CC(=O)O)C(=O)c1ccc(F)cc1
InChIInChI=1S/C17H20FNO3/c1-3-9-19(10-4-2)12-14(11-16(20)21)17(22)13-5-7-15(18)8-6-13/h3-8,14H,1-2,9-12H2,(H,20,21)
InChIKeyDFMBAQLZLHGNJX-UHFFFAOYSA-N
XLogP2.77
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.35
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-(4-fluorophenyl)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-oxobutanoic acid
CID 82098898
5-amino-3-(4-fluorobenzoyl)pentanoic acid
CID 171115074
3-[(4-fluorobenzoyl)-prop-2-enylamino]-2-methylpropanoic acid
CID 82324895
2-[2-(4-fluorophenoxy)ethyl-prop-2-enylamino]acetic acid
CID 79277557
2-[4-[bis(prop-2-enyl)amino]phenyl]-1-(4-fluorophenyl)-2-hydroxyethanone
CID 89146696
3-[[butyl(ethyl)amino]methyl]-4-oxo-4-phenylbutanoic acid
CID 82098830
(3S)-3-(4-fluorophenyl)pent-4-enoic acid
CID 124635167
N,N-bis(prop-2-enyl)prop-2-en-1-amine;carbonic acid
CID 173029925
3-[[2-(4-fluoroanilino)-2-oxoethyl]-prop-2-enylamino]propanoic acid
CID 82326611
2-[[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-prop-2-enylamino]acetic acid
CID 79275689
3-[[carboxymethyl(methyl)amino]methyl]-4-oxo-4-phenylbutanoic acid
CID 82098886
3-[[2-carboxyethyl(methyl)amino]methyl]-4-(4-chlorophenyl)-4-oxobutanoic acid
CID 82098965

Frequently Asked Questions

What is the IUPAC name of 3-[[bis(prop-2-enyl)amino]methyl]-4-(4-fluorophenyl)-4-oxobutanoic acid?
The IUPAC name of 3-[[bis(prop-2-enyl)amino]methyl]-4-(4-fluorophenyl)-4-oxobutanoic acid (CID 82098864) is 3-[[bis(prop-2-enyl)amino]methyl]-4-(4-fluorophenyl)-4-oxobutanoic acid.
What is the SMILES notation for 3-[[bis(prop-2-enyl)amino]methyl]-4-(4-fluorophenyl)-4-oxobutanoic acid?
The canonical SMILES for 3-[[bis(prop-2-enyl)amino]methyl]-4-(4-fluorophenyl)-4-oxobutanoic acid is C=CCN(CC=C)CC(CC(=O)O)C(=O)c1ccc(F)cc1.
What is the InChIKey of 3-[[bis(prop-2-enyl)amino]methyl]-4-(4-fluorophenyl)-4-oxobutanoic acid?
The InChIKey is DFMBAQLZLHGNJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FNO3/c1-3-9-19(10-4-2)12-14(11-16(20)21)17(22)13-5-7-15(18)8-6-13/h3-8,14H,1-2,9-12H2,(H,20,21).
What are the key properties of 3-[[bis(prop-2-enyl)amino]methyl]-4-(4-fluorophenyl)-4-oxobutanoic acid?
3-[[bis(prop-2-enyl)amino]methyl]-4-(4-fluorophenyl)-4-oxobutanoic acid has a molecular weight of 305.35 g/mol, XLogP of 2.77, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[bis(prop-2-enyl)amino]methyl]-4-(4-fluorophenyl)-4-oxobutanoic acid is sourced from PubChem (CID 82098864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).