methyl 5-fluoro-2-[(3-methoxy-3-methylbutyl)amino]benzoate

C14H20FNO3 — CID 106675284

IUPACmethyl 5-fluoro-2-[(3-methoxy-3-methylbutyl)amino]benzoate
SMILESCOC(=O)c1cc(F)ccc1NCCC(C)(C)OC
InChIInChI=1S/C14H20FNO3/c1-14(2,19-4)7-8-16-12-6-5-10(15)9-11(12)13(17)18-3/h5-6,9,16H,7-8H2,1-4H3
InChIKeyLQVSBMQRMODGDW-UHFFFAOYSA-N
MW269.32 g/mol
LogP2.84
Rot. Bonds6

About methyl 5-fluoro-2-[(3-methoxy-3-methylbutyl)amino]benzoate

methyl 5-fluoro-2-[(3-methoxy-3-methylbutyl)amino]benzoate (PubChem CID 106675284) has the molecular formula C14H20FNO3 and a molecular weight of 269.32 g/mol. Its IUPAC name is methyl 5-fluoro-2-[(3-methoxy-3-methylbutyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 5-fluoro-2-[(3-methoxy-3-methylbutyl)amino]benzoate
PubChem CID106675284
Molecular FormulaC14H20FNO3
Molecular Weight269.32 g/mol
Exact Mass269.14
IUPAC Namemethyl 5-fluoro-2-[(3-methoxy-3-methylbutyl)amino]benzoate
SMILESCOC(=O)c1cc(F)ccc1NCCC(C)(C)OC
InChIInChI=1S/C14H20FNO3/c1-14(2,19-4)7-8-16-12-6-5-10(15)9-11(12)13(17)18-3/h5-6,9,16H,7-8H2,1-4H3
InChIKeyLQVSBMQRMODGDW-UHFFFAOYSA-N
XLogP2.84
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 5-fluoro-2-[(3-methoxy-3-methylbutyl)amino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-fluoro-2-methoxy-N-(3-methoxy-3-methylbutyl)aniline
CID 102975690
2,4-difluoro-N-(3-methoxy-3-methylbutyl)aniline
CID 102975547
methyl 5-fluoro-2-(octylamino)benzoate
CID 43735445
methyl 5-fluoro-2-[(4-fluorophenyl)methylamino]benzoate
CID 43735453
methyl 4-[(3-methoxy-3-methylbutyl)amino]-3-methylbenzoate
CID 102975647
methyl 2-acetamido-5-fluorobenzoate
CID 60786102
methyl 5-fluoro-2-(propanoylamino)benzoate
CID 60787953
4-(2-carbamoyl-4-fluoroanilino)-2,2-dimethylbutanoic acid
CID 114285529
methyl 5-fluoro-2-[[5-(hydroxymethyl)furan-2-yl]methylamino]benzoate
CID 64580738
methyl 2-[(5-chlorofuran-2-yl)methylamino]-5-fluorobenzoate
CID 60780928
methyl 2-(cyclopropylamino)-5-fluorobenzoate
CID 103439096
methyl 5-fluoro-2-(1-methoxypropan-2-ylamino)benzoate
CID 62536813

Frequently Asked Questions

What is the IUPAC name of methyl 5-fluoro-2-[(3-methoxy-3-methylbutyl)amino]benzoate?
The IUPAC name of methyl 5-fluoro-2-[(3-methoxy-3-methylbutyl)amino]benzoate (CID 106675284) is methyl 5-fluoro-2-[(3-methoxy-3-methylbutyl)amino]benzoate.
What is the SMILES notation for methyl 5-fluoro-2-[(3-methoxy-3-methylbutyl)amino]benzoate?
The canonical SMILES for methyl 5-fluoro-2-[(3-methoxy-3-methylbutyl)amino]benzoate is COC(=O)c1cc(F)ccc1NCCC(C)(C)OC.
What is the InChIKey of methyl 5-fluoro-2-[(3-methoxy-3-methylbutyl)amino]benzoate?
The InChIKey is LQVSBMQRMODGDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FNO3/c1-14(2,19-4)7-8-16-12-6-5-10(15)9-11(12)13(17)18-3/h5-6,9,16H,7-8H2,1-4H3.
What are the key properties of methyl 5-fluoro-2-[(3-methoxy-3-methylbutyl)amino]benzoate?
methyl 5-fluoro-2-[(3-methoxy-3-methylbutyl)amino]benzoate has a molecular weight of 269.32 g/mol, XLogP of 2.84, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-fluoro-2-[(3-methoxy-3-methylbutyl)amino]benzoate is sourced from PubChem (CID 106675284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).