4-(4-fluoro-3-methylphenyl)-4-hydroxy-3-(prop-2-enylamino)butanoic acid

C14H18FNO3 — CID 82348964

IUPAC4-(4-fluoro-3-methylphenyl)-4-hydroxy-3-(prop-2-enylamino)butanoic acid
SMILESC=CCNC(CC(=O)O)C(O)c1ccc(F)c(C)c1
InChIInChI=1S/C14H18FNO3/c1-3-6-16-12(8-13(17)18)14(19)10-4-5-11(15)9(2)7-10/h3-5,7,12,14,16,19H,1,6,8H2,2H3,(H,17,18)
InChIKeyIVTSZZIGWDOLPP-UHFFFAOYSA-N
MW267.30 g/mol
LogP1.79
Rot. Bonds7

About 4-(4-fluoro-3-methylphenyl)-4-hydroxy-3-(prop-2-enylamino)butanoic acid

4-(4-fluoro-3-methylphenyl)-4-hydroxy-3-(prop-2-enylamino)butanoic acid (PubChem CID 82348964) has the molecular formula C14H18FNO3 and a molecular weight of 267.30 g/mol. Its IUPAC name is 4-(4-fluoro-3-methylphenyl)-4-hydroxy-3-(prop-2-enylamino)butanoic acid.

Molecular Properties

Compound Name4-(4-fluoro-3-methylphenyl)-4-hydroxy-3-(prop-2-enylamino)butanoic acid
PubChem CID82348964
Molecular FormulaC14H18FNO3
Molecular Weight267.30 g/mol
Exact Mass267.13
IUPAC Name4-(4-fluoro-3-methylphenyl)-4-hydroxy-3-(prop-2-enylamino)butanoic acid
SMILESC=CCNC(CC(=O)O)C(O)c1ccc(F)c(C)c1
InChIInChI=1S/C14H18FNO3/c1-3-6-16-12(8-13(17)18)14(19)10-4-5-11(15)9(2)7-10/h3-5,7,12,14,16,19H,1,6,8H2,2H3,(H,17,18)
InChIKeyIVTSZZIGWDOLPP-UHFFFAOYSA-N
XLogP1.79
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.30
LogP ≤ 51.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(3,4-difluorophenyl)-4-hydroxy-3-(prop-2-enylamino)butanoic acid
CID 82349465
4-hydroxy-3-(prop-2-enylamino)-4-(2,3,5,6-tetramethylphenyl)butanoic acid
CID 82349217
methyl 5-(3,4-dimethylphenyl)-5-hydroxy-4-(prop-2-enylamino)pentanoate
CID 82347684
4-hydroxy-4-(4-methoxy-2-methylphenyl)-3-(prop-2-enylamino)butanoic acid
CID 82349829
(3S)-3-(4-fluoro-3-methylphenyl)-4-methylpentanoic acid
CID 42073479
4-hydroxy-4-(2-oxo-3H-1,3-benzoxazol-6-yl)-3-(prop-2-enylamino)butanoic acid
CID 82348540
3-(butylamino)-4-(3,4-dimethylphenyl)-4-hydroxybutanoic acid
CID 82347592
3,4-diamino-4-(4-fluoro-3-methylphenyl)butanoic acid
CID 116942769
2-(ethylamino)-1-(4-fluoro-3-methylphenyl)butan-1-ol
CID 82315086
(3S)-3-(4-fluoro-3-methylphenyl)-3-formamidopropanoic acid
CID 78961833
2-[[3-(4-fluoro-3-methylphenyl)-3-hydroxypropyl]amino]butanedioic acid
CID 110831498
methyl 5-(4-fluoro-3-methylphenyl)-5-hydroxy-4-(methylamino)pentanoate
CID 82349042

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluoro-3-methylphenyl)-4-hydroxy-3-(prop-2-enylamino)butanoic acid?
The IUPAC name of 4-(4-fluoro-3-methylphenyl)-4-hydroxy-3-(prop-2-enylamino)butanoic acid (CID 82348964) is 4-(4-fluoro-3-methylphenyl)-4-hydroxy-3-(prop-2-enylamino)butanoic acid.
What is the SMILES notation for 4-(4-fluoro-3-methylphenyl)-4-hydroxy-3-(prop-2-enylamino)butanoic acid?
The canonical SMILES for 4-(4-fluoro-3-methylphenyl)-4-hydroxy-3-(prop-2-enylamino)butanoic acid is C=CCNC(CC(=O)O)C(O)c1ccc(F)c(C)c1.
What is the InChIKey of 4-(4-fluoro-3-methylphenyl)-4-hydroxy-3-(prop-2-enylamino)butanoic acid?
The InChIKey is IVTSZZIGWDOLPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNO3/c1-3-6-16-12(8-13(17)18)14(19)10-4-5-11(15)9(2)7-10/h3-5,7,12,14,16,19H,1,6,8H2,2H3,(H,17,18).
What are the key properties of 4-(4-fluoro-3-methylphenyl)-4-hydroxy-3-(prop-2-enylamino)butanoic acid?
4-(4-fluoro-3-methylphenyl)-4-hydroxy-3-(prop-2-enylamino)butanoic acid has a molecular weight of 267.30 g/mol, XLogP of 1.79, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluoro-3-methylphenyl)-4-hydroxy-3-(prop-2-enylamino)butanoic acid is sourced from PubChem (CID 82348964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).