4-(3-fluoro-4-methoxy-N-methylanilino)-3-hydroxybutanoic acid

C12H16FNO4 — CID 115122927

IUPAC4-(3-fluoro-4-methoxy-N-methylanilino)-3-hydroxybutanoic acid
SMILESCOc1ccc(N(C)CC(O)CC(=O)O)cc1F
InChIInChI=1S/C12H16FNO4/c1-14(7-9(15)6-12(16)17)8-3-4-11(18-2)10(13)5-8/h3-5,9,15H,6-7H2,1-2H3,(H,16,17)
InChIKeyJSQOARIPRSAQIU-UHFFFAOYSA-N
MW257.26 g/mol
LogP1.11
Rot. Bonds6

About 4-(3-fluoro-4-methoxy-N-methylanilino)-3-hydroxybutanoic acid

4-(3-fluoro-4-methoxy-N-methylanilino)-3-hydroxybutanoic acid (PubChem CID 115122927) has the molecular formula C12H16FNO4 and a molecular weight of 257.26 g/mol. Its IUPAC name is 4-(3-fluoro-4-methoxy-N-methylanilino)-3-hydroxybutanoic acid.

Molecular Properties

Compound Name4-(3-fluoro-4-methoxy-N-methylanilino)-3-hydroxybutanoic acid
PubChem CID115122927
Molecular FormulaC12H16FNO4
Molecular Weight257.26 g/mol
Exact Mass257.11
IUPAC Name4-(3-fluoro-4-methoxy-N-methylanilino)-3-hydroxybutanoic acid
SMILESCOc1ccc(N(C)CC(O)CC(=O)O)cc1F
InChIInChI=1S/C12H16FNO4/c1-14(7-9(15)6-12(16)17)8-3-4-11(18-2)10(13)5-8/h3-5,9,15H,6-7H2,1-2H3,(H,16,17)
InChIKeyJSQOARIPRSAQIU-UHFFFAOYSA-N
XLogP1.11
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.26
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

1-(3-fluoro-4-methoxy-N-methylanilino)propan-2-one
CID 115234535
4-[2,3-dihydro-1H-inden-5-yl(methyl)amino]-3-hydroxybutanoic acid
CID 115122929
2-[(3-fluoro-4-methoxy-N-methylanilino)methyl]-3-methylbutanenitrile
CID 115254343
4-amino-1-(3,4-dimethoxy-N-methylanilino)butan-2-ol
CID 117039074
1-(3-fluoro-4-methoxyphenyl)-1,3-dimethylurea
CID 115168962
4,4,4-trifluoro-3-(3-fluoro-4-methoxyphenyl)butanoic acid
CID 65101258
1-(4-amino-3-methoxy-N-methylanilino)-3-methoxypropan-2-ol
CID 63676060
5-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-3-methyl-5-oxopentanoic acid
CID 62964021
1-(dimethylamino)-3-(3-fluoro-4-methoxyphenyl)propan-2-ol
CID 79086997
N-(3-fluoro-4-methoxyphenyl)-2-hydroxy-N,2-dimethylpropanamide
CID 115178621
3-(3-fluoro-4-methoxy-N-methylanilino)propanenitrile
CID 115230729
(3R)-3-acetamido-3-(3-fluoro-4-methoxyphenyl)propanoic acid
CID 104941201

Frequently Asked Questions

What is the IUPAC name of 4-(3-fluoro-4-methoxy-N-methylanilino)-3-hydroxybutanoic acid?
The IUPAC name of 4-(3-fluoro-4-methoxy-N-methylanilino)-3-hydroxybutanoic acid (CID 115122927) is 4-(3-fluoro-4-methoxy-N-methylanilino)-3-hydroxybutanoic acid.
What is the SMILES notation for 4-(3-fluoro-4-methoxy-N-methylanilino)-3-hydroxybutanoic acid?
The canonical SMILES for 4-(3-fluoro-4-methoxy-N-methylanilino)-3-hydroxybutanoic acid is COc1ccc(N(C)CC(O)CC(=O)O)cc1F.
What is the InChIKey of 4-(3-fluoro-4-methoxy-N-methylanilino)-3-hydroxybutanoic acid?
The InChIKey is JSQOARIPRSAQIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO4/c1-14(7-9(15)6-12(16)17)8-3-4-11(18-2)10(13)5-8/h3-5,9,15H,6-7H2,1-2H3,(H,16,17).
What are the key properties of 4-(3-fluoro-4-methoxy-N-methylanilino)-3-hydroxybutanoic acid?
4-(3-fluoro-4-methoxy-N-methylanilino)-3-hydroxybutanoic acid has a molecular weight of 257.26 g/mol, XLogP of 1.11, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-fluoro-4-methoxy-N-methylanilino)-3-hydroxybutanoic acid is sourced from PubChem (CID 115122927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).