(3-methoxy-2,2-dimethyl-3-oxopropyl) 4-amino-3-fluorobenzoate

C13H16FNO4 — CID 79621802

IUPAC(3-methoxy-2,2-dimethyl-3-oxopropyl) 4-amino-3-fluorobenzoate
SMILESCOC(=O)C(C)(C)COC(=O)c1ccc(N)c(F)c1
InChIInChI=1S/C13H16FNO4/c1-13(2,12(17)18-3)7-19-11(16)8-4-5-10(15)9(14)6-8/h4-6H,7,15H2,1-3H3
InChIKeyAXSVJVUMDUGJHU-UHFFFAOYSA-N
MW269.27 g/mol
LogP1.76
Rot. Bonds4

About (3-methoxy-2,2-dimethyl-3-oxopropyl) 4-amino-3-fluorobenzoate

(3-methoxy-2,2-dimethyl-3-oxopropyl) 4-amino-3-fluorobenzoate (PubChem CID 79621802) has the molecular formula C13H16FNO4 and a molecular weight of 269.27 g/mol. Its IUPAC name is (3-methoxy-2,2-dimethyl-3-oxopropyl) 4-amino-3-fluorobenzoate.

Molecular Properties

Compound Name(3-methoxy-2,2-dimethyl-3-oxopropyl) 4-amino-3-fluorobenzoate
PubChem CID79621802
Molecular FormulaC13H16FNO4
Molecular Weight269.27 g/mol
Exact Mass269.11
IUPAC Name(3-methoxy-2,2-dimethyl-3-oxopropyl) 4-amino-3-fluorobenzoate
SMILESCOC(=O)C(C)(C)COC(=O)c1ccc(N)c(F)c1
InChIInChI=1S/C13H16FNO4/c1-13(2,12(17)18-3)7-19-11(16)8-4-5-10(15)9(14)6-8/h4-6H,7,15H2,1-3H3
InChIKeyAXSVJVUMDUGJHU-UHFFFAOYSA-N
XLogP1.76
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.27
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3-methoxy-2,2-dimethyl-3-oxopropyl) 3-aminobenzoate
CID 79620793
2-methoxyethyl 4-amino-3-fluorobenzoate
CID 62681168
(3-hydroxy-3-methylbutyl) 4-amino-3-fluorobenzoate
CID 79355200
3-(4-amino-3-methylbenzoyl)oxy-2,2-dimethylpropanoic acid
CID 79620794
2-tert-butylsulfonylethyl 4-amino-3-fluorobenzoate
CID 106728822
[2-(diethylamino)-2-oxoethyl] 4-amino-3-fluorobenzoate
CID 55102737
bis(3-methoxy-2,2-dimethyl-3-oxopropyl) pyridine-2,5-dicarboxylate
CID 14210544
3-fluoropropyl 4-amino-3-fluorobenzoate
CID 81114032
(2,5-dimethylphenyl)methyl 4-amino-3-fluorobenzoate
CID 62681353
methyl 4-(4-amino-3-fluorophenyl)-4-oxobutanoate
CID 20536405
(4-fluorophenyl)methyl 4-amino-3-fluorobenzoate
CID 62682624
3-(3-amino-4-methoxybenzoyl)oxy-2,2-dimethylpropanoic acid
CID 79619680

Frequently Asked Questions

What is the IUPAC name of (3-methoxy-2,2-dimethyl-3-oxopropyl) 4-amino-3-fluorobenzoate?
The IUPAC name of (3-methoxy-2,2-dimethyl-3-oxopropyl) 4-amino-3-fluorobenzoate (CID 79621802) is (3-methoxy-2,2-dimethyl-3-oxopropyl) 4-amino-3-fluorobenzoate.
What is the SMILES notation for (3-methoxy-2,2-dimethyl-3-oxopropyl) 4-amino-3-fluorobenzoate?
The canonical SMILES for (3-methoxy-2,2-dimethyl-3-oxopropyl) 4-amino-3-fluorobenzoate is COC(=O)C(C)(C)COC(=O)c1ccc(N)c(F)c1.
What is the InChIKey of (3-methoxy-2,2-dimethyl-3-oxopropyl) 4-amino-3-fluorobenzoate?
The InChIKey is AXSVJVUMDUGJHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO4/c1-13(2,12(17)18-3)7-19-11(16)8-4-5-10(15)9(14)6-8/h4-6H,7,15H2,1-3H3.
What are the key properties of (3-methoxy-2,2-dimethyl-3-oxopropyl) 4-amino-3-fluorobenzoate?
(3-methoxy-2,2-dimethyl-3-oxopropyl) 4-amino-3-fluorobenzoate has a molecular weight of 269.27 g/mol, XLogP of 1.76, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxy-2,2-dimethyl-3-oxopropyl) 4-amino-3-fluorobenzoate is sourced from PubChem (CID 79621802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).