methyl 5-fluoro-2-(oxan-4-ylamino)benzoate

C13H16FNO3 — CID 43735443

IUPACmethyl 5-fluoro-2-(oxan-4-ylamino)benzoate
SMILESCOC(=O)c1cc(F)ccc1NC1CCOCC1
InChIInChI=1S/C13H16FNO3/c1-17-13(16)11-8-9(14)2-3-12(11)15-10-4-6-18-7-5-10/h2-3,8,10,15H,4-7H2,1H3
InChIKeyYOIQNGOOGZEYIV-UHFFFAOYSA-N
MW253.27 g/mol
LogP2.20
Rot. Bonds3

About methyl 5-fluoro-2-(oxan-4-ylamino)benzoate

methyl 5-fluoro-2-(oxan-4-ylamino)benzoate (PubChem CID 43735443) has the molecular formula C13H16FNO3 and a molecular weight of 253.27 g/mol. Its IUPAC name is methyl 5-fluoro-2-(oxan-4-ylamino)benzoate.

Molecular Properties

Compound Namemethyl 5-fluoro-2-(oxan-4-ylamino)benzoate
PubChem CID43735443
Molecular FormulaC13H16FNO3
Molecular Weight253.27 g/mol
Exact Mass253.11
IUPAC Namemethyl 5-fluoro-2-(oxan-4-ylamino)benzoate
SMILESCOC(=O)c1cc(F)ccc1NC1CCOCC1
InChIInChI=1S/C13H16FNO3/c1-17-13(16)11-8-9(14)2-3-12(11)15-10-4-6-18-7-5-10/h2-3,8,10,15H,4-7H2,1H3
InChIKeyYOIQNGOOGZEYIV-UHFFFAOYSA-N
XLogP2.20
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.27
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-(cyclopropylamino)-5-fluorobenzoate
CID 103439096
methyl 5-amino-2-(oxan-4-ylamino)benzoate
CID 61305371
methyl 2-[(3,4-dimethylcyclohexyl)amino]-5-fluorobenzoate
CID 64744221
methyl 2-amino-5-(oxan-4-ylamino)pyridine-4-carboxylate
CID 114194866
methyl 4-fluoro-2-(oxan-4-ylsulfamoyl)benzoate
CID 103833498
methyl 5-fluoro-2-[(2,4,4-trimethylcyclopentyl)amino]benzoate
CID 106662137
methyl 4-fluoro-2-[(4-propan-2-ylcyclohexyl)amino]benzoate
CID 63446386
methyl 2-[[2-(cyclopentylamino)acetyl]amino]-5-fluorobenzoate
CID 60850707
methyl 2-(cyclopentylamino)-5-methylbenzoate
CID 43679174
methyl 2-acetamido-5-fluorobenzoate
CID 60786102
methyl 2-[(1-benzylpyrrolidin-3-yl)amino]-5-fluorobenzoate
CID 113223887
methyl 5-chloro-2-methoxy-4-(oxan-4-ylamino)benzoate
CID 59564312

Frequently Asked Questions

What is the IUPAC name of methyl 5-fluoro-2-(oxan-4-ylamino)benzoate?
The IUPAC name of methyl 5-fluoro-2-(oxan-4-ylamino)benzoate (CID 43735443) is methyl 5-fluoro-2-(oxan-4-ylamino)benzoate.
What is the SMILES notation for methyl 5-fluoro-2-(oxan-4-ylamino)benzoate?
The canonical SMILES for methyl 5-fluoro-2-(oxan-4-ylamino)benzoate is COC(=O)c1cc(F)ccc1NC1CCOCC1.
What is the InChIKey of methyl 5-fluoro-2-(oxan-4-ylamino)benzoate?
The InChIKey is YOIQNGOOGZEYIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO3/c1-17-13(16)11-8-9(14)2-3-12(11)15-10-4-6-18-7-5-10/h2-3,8,10,15H,4-7H2,1H3.
What are the key properties of methyl 5-fluoro-2-(oxan-4-ylamino)benzoate?
methyl 5-fluoro-2-(oxan-4-ylamino)benzoate has a molecular weight of 253.27 g/mol, XLogP of 2.20, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-fluoro-2-(oxan-4-ylamino)benzoate is sourced from PubChem (CID 43735443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).