(3-methoxy-3-oxopropyl) 2-amino-4,5-difluorobenzoate

C11H11F2NO4 — CID 63950147

IUPAC(3-methoxy-3-oxopropyl) 2-amino-4,5-difluorobenzoate
SMILESCOC(=O)CCOC(=O)c1cc(F)c(F)cc1N
InChIInChI=1S/C11H11F2NO4/c1-17-10(15)2-3-18-11(16)6-4-7(12)8(13)5-9(6)14/h4-5H,2-3,14H2,1H3
InChIKeyKKNYFXDNMFOTAP-UHFFFAOYSA-N
MW259.21 g/mol
LogP1.27
Rot. Bonds4

About (3-methoxy-3-oxopropyl) 2-amino-4,5-difluorobenzoate

(3-methoxy-3-oxopropyl) 2-amino-4,5-difluorobenzoate (PubChem CID 63950147) has the molecular formula C11H11F2NO4 and a molecular weight of 259.21 g/mol. Its IUPAC name is (3-methoxy-3-oxopropyl) 2-amino-4,5-difluorobenzoate.

Molecular Properties

Compound Name(3-methoxy-3-oxopropyl) 2-amino-4,5-difluorobenzoate
PubChem CID63950147
Molecular FormulaC11H11F2NO4
Molecular Weight259.21 g/mol
Exact Mass259.07
IUPAC Name(3-methoxy-3-oxopropyl) 2-amino-4,5-difluorobenzoate
SMILESCOC(=O)CCOC(=O)c1cc(F)c(F)cc1N
InChIInChI=1S/C11H11F2NO4/c1-17-10(15)2-3-18-11(16)6-4-7(12)8(13)5-9(6)14/h4-5H,2-3,14H2,1H3
InChIKeyKKNYFXDNMFOTAP-UHFFFAOYSA-N
XLogP1.27
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.21
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

3-hydroxybutyl 2-amino-4,5-difluorobenzoate
CID 113399069
2-[(2-methylpropan-2-yl)oxy]ethyl 2-amino-4,5-difluorobenzoate
CID 112688666
2-(trifluoromethylsulfanyl)ethyl 2-amino-4,5-difluorobenzoate
CID 116617284
methyl 2,4-diamino-5-fluorobenzoate
CID 171030778
(4-methoxy-4-oxobutyl) 2-amino-5-methylbenzoate
CID 65455835
propan-2-yl 2-amino-4,5-difluorobenzoate
CID 60835801
2-(2-methylpyrazol-3-yl)ethyl 2-amino-4,5-difluorobenzoate
CID 103013618
[3-oxo-3-(propan-2-ylamino)propyl] 2-amino-5-fluorobenzoate
CID 62626625
methyl 2-amino-4-bromo-5-fluorobenzoate;hydrochloride
CID 91647667
methane;methyl 2-amino-4,5-difluorobenzoate;methyl 4,5-difluoro-2-nitrobenzoate
CID 157070624
nonyl 4-amino-2,5-difluorobenzoate
CID 104700308
3-hydroxybutyl 4-amino-2,5-difluorobenzoate
CID 113442940

Frequently Asked Questions

What is the IUPAC name of (3-methoxy-3-oxopropyl) 2-amino-4,5-difluorobenzoate?
The IUPAC name of (3-methoxy-3-oxopropyl) 2-amino-4,5-difluorobenzoate (CID 63950147) is (3-methoxy-3-oxopropyl) 2-amino-4,5-difluorobenzoate.
What is the SMILES notation for (3-methoxy-3-oxopropyl) 2-amino-4,5-difluorobenzoate?
The canonical SMILES for (3-methoxy-3-oxopropyl) 2-amino-4,5-difluorobenzoate is COC(=O)CCOC(=O)c1cc(F)c(F)cc1N.
What is the InChIKey of (3-methoxy-3-oxopropyl) 2-amino-4,5-difluorobenzoate?
The InChIKey is KKNYFXDNMFOTAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F2NO4/c1-17-10(15)2-3-18-11(16)6-4-7(12)8(13)5-9(6)14/h4-5H,2-3,14H2,1H3.
What are the key properties of (3-methoxy-3-oxopropyl) 2-amino-4,5-difluorobenzoate?
(3-methoxy-3-oxopropyl) 2-amino-4,5-difluorobenzoate has a molecular weight of 259.21 g/mol, XLogP of 1.27, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxy-3-oxopropyl) 2-amino-4,5-difluorobenzoate is sourced from PubChem (CID 63950147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).