2-propan-2-yloxyethyl 5-amino-2-fluoro-3-methylbenzoate

C13H18FNO3 — CID 103297819

IUPAC2-propan-2-yloxyethyl 5-amino-2-fluoro-3-methylbenzoate
SMILESCc1cc(N)cc(C(=O)OCCOC(C)C)c1F
InChIInChI=1S/C13H18FNO3/c1-8(2)17-4-5-18-13(16)11-7-10(15)6-9(3)12(11)14/h6-8H,4-5,15H2,1-3H3
InChIKeyIOIQTTWBINBUER-UHFFFAOYSA-N
MW255.29 g/mol
LogP2.30
Rot. Bonds5

About 2-propan-2-yloxyethyl 5-amino-2-fluoro-3-methylbenzoate

2-propan-2-yloxyethyl 5-amino-2-fluoro-3-methylbenzoate (PubChem CID 103297819) has the molecular formula C13H18FNO3 and a molecular weight of 255.29 g/mol. Its IUPAC name is 2-propan-2-yloxyethyl 5-amino-2-fluoro-3-methylbenzoate.

Molecular Properties

Compound Name2-propan-2-yloxyethyl 5-amino-2-fluoro-3-methylbenzoate
PubChem CID103297819
Molecular FormulaC13H18FNO3
Molecular Weight255.29 g/mol
Exact Mass255.13
IUPAC Name2-propan-2-yloxyethyl 5-amino-2-fluoro-3-methylbenzoate
SMILESCc1cc(N)cc(C(=O)OCCOC(C)C)c1F
InChIInChI=1S/C13H18FNO3/c1-8(2)17-4-5-18-13(16)11-7-10(15)6-9(3)12(11)14/h6-8H,4-5,15H2,1-3H3
InChIKeyIOIQTTWBINBUER-UHFFFAOYSA-N
XLogP2.30
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.29
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-hydroxyhexyl 5-amino-2-fluoro-3-methylbenzoate
CID 107706269
3-methylsulfonylpropyl 5-amino-2-fluoro-3-methylbenzoate
CID 103297902
[3-(dimethylamino)-3-oxopropyl] 5-amino-2-fluoro-3-methylbenzoate
CID 103298057
2-pyridin-4-ylethyl 5-amino-2-fluoro-3-methylbenzoate
CID 103297942
2-thiophen-3-ylethyl 5-amino-2-fluoro-3-methylbenzoate
CID 103297955
[4-(methylamino)-4-oxobutyl] 5-amino-2-fluoro-3-methylbenzoate
CID 103297993
2-propan-2-yloxyethyl 5-amino-2,4-difluorobenzoate
CID 61278271
(3,5-difluorophenyl)methyl 5-amino-2-fluoro-3-methylbenzoate
CID 103297871
(5-fluoro-2-methylphenyl)methyl 5-amino-2-fluoro-3-methylbenzoate
CID 103297925
benzyl 5-amino-2-fluoro-3-methylbenzoate
CID 103297807
(2-methylphenyl)methyl 5-amino-2-fluoro-3-methylbenzoate
CID 103297939
[1-(2-methylpropylamino)-1-oxopropan-2-yl] 5-amino-2-fluoro-3-methylbenzoate
CID 103297907

Frequently Asked Questions

What is the IUPAC name of 2-propan-2-yloxyethyl 5-amino-2-fluoro-3-methylbenzoate?
The IUPAC name of 2-propan-2-yloxyethyl 5-amino-2-fluoro-3-methylbenzoate (CID 103297819) is 2-propan-2-yloxyethyl 5-amino-2-fluoro-3-methylbenzoate.
What is the SMILES notation for 2-propan-2-yloxyethyl 5-amino-2-fluoro-3-methylbenzoate?
The canonical SMILES for 2-propan-2-yloxyethyl 5-amino-2-fluoro-3-methylbenzoate is Cc1cc(N)cc(C(=O)OCCOC(C)C)c1F.
What is the InChIKey of 2-propan-2-yloxyethyl 5-amino-2-fluoro-3-methylbenzoate?
The InChIKey is IOIQTTWBINBUER-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO3/c1-8(2)17-4-5-18-13(16)11-7-10(15)6-9(3)12(11)14/h6-8H,4-5,15H2,1-3H3.
What are the key properties of 2-propan-2-yloxyethyl 5-amino-2-fluoro-3-methylbenzoate?
2-propan-2-yloxyethyl 5-amino-2-fluoro-3-methylbenzoate has a molecular weight of 255.29 g/mol, XLogP of 2.30, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yloxyethyl 5-amino-2-fluoro-3-methylbenzoate is sourced from PubChem (CID 103297819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).