(2-hydroxy-3-methylbutyl) 2-amino-5-fluorobenzoate

C12H16FNO3 — CID 114249945

IUPAC(2-hydroxy-3-methylbutyl) 2-amino-5-fluorobenzoate
SMILESCC(C)C(O)COC(=O)c1cc(F)ccc1N
InChIInChI=1S/C12H16FNO3/c1-7(2)11(15)6-17-12(16)9-5-8(13)3-4-10(9)14/h3-5,7,11,15H,6,14H2,1-2H3
InChIKeyARVJDNNHPZXXHG-UHFFFAOYSA-N
MW241.26 g/mol
LogP1.58
Rot. Bonds4

About (2-hydroxy-3-methylbutyl) 2-amino-5-fluorobenzoate

(2-hydroxy-3-methylbutyl) 2-amino-5-fluorobenzoate (PubChem CID 114249945) has the molecular formula C12H16FNO3 and a molecular weight of 241.26 g/mol. Its IUPAC name is (2-hydroxy-3-methylbutyl) 2-amino-5-fluorobenzoate.

Molecular Properties

Compound Name(2-hydroxy-3-methylbutyl) 2-amino-5-fluorobenzoate
PubChem CID114249945
Molecular FormulaC12H16FNO3
Molecular Weight241.26 g/mol
Exact Mass241.11
IUPAC Name(2-hydroxy-3-methylbutyl) 2-amino-5-fluorobenzoate
SMILESCC(C)C(O)COC(=O)c1cc(F)ccc1N
InChIInChI=1S/C12H16FNO3/c1-7(2)11(15)6-17-12(16)9-5-8(13)3-4-10(9)14/h3-5,7,11,15H,6,14H2,1-2H3
InChIKeyARVJDNNHPZXXHG-UHFFFAOYSA-N
XLogP1.58
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.26
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-fluoroethyl 2-amino-5-fluorobenzoate
CID 79078827
[3-oxo-3-(propan-2-ylamino)propyl] 2-amino-5-fluorobenzoate
CID 62626625
2-methylpropyl 2,5-difluorobenzoate
CID 74788614
2-methylpropyl 5-fluoro-2-(trifluoromethyl)benzoate
CID 91730592
hexyl 2-amino-5-fluorobenzoate
CID 63447240
(2-hydroxy-3-methylbutyl) 4-amino-3-methoxybenzoate
CID 114249961
[3-(dimethylamino)-3-oxopropyl] 2-amino-5-fluorobenzoate
CID 61316196
1-(2-amino-5-fluorophenyl)sulfonyl-3-methylbutan-2-ol
CID 114250018
2-methylpropyl 2-amino-5-[[4-amino-3-(2-methylpropoxycarbonyl)phenyl]methyl]benzoate
CID 101384332
[3-(ethylamino)-3-oxopropyl] 2-amino-5-fluorobenzoate
CID 62325208
2-tert-butylsulfonylethyl 2-amino-5-fluorobenzoate
CID 106728776
cyclopentyl 2-amino-5-fluorobenzoate
CID 61278608

Frequently Asked Questions

What is the IUPAC name of (2-hydroxy-3-methylbutyl) 2-amino-5-fluorobenzoate?
The IUPAC name of (2-hydroxy-3-methylbutyl) 2-amino-5-fluorobenzoate (CID 114249945) is (2-hydroxy-3-methylbutyl) 2-amino-5-fluorobenzoate.
What is the SMILES notation for (2-hydroxy-3-methylbutyl) 2-amino-5-fluorobenzoate?
The canonical SMILES for (2-hydroxy-3-methylbutyl) 2-amino-5-fluorobenzoate is CC(C)C(O)COC(=O)c1cc(F)ccc1N.
What is the InChIKey of (2-hydroxy-3-methylbutyl) 2-amino-5-fluorobenzoate?
The InChIKey is ARVJDNNHPZXXHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO3/c1-7(2)11(15)6-17-12(16)9-5-8(13)3-4-10(9)14/h3-5,7,11,15H,6,14H2,1-2H3.
What are the key properties of (2-hydroxy-3-methylbutyl) 2-amino-5-fluorobenzoate?
(2-hydroxy-3-methylbutyl) 2-amino-5-fluorobenzoate has a molecular weight of 241.26 g/mol, XLogP of 1.58, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxy-3-methylbutyl) 2-amino-5-fluorobenzoate is sourced from PubChem (CID 114249945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).