methyl 3-amino-5-fluoro-2-methyl-4-(oxetan-3-ylamino)benzoate

C12H15FN2O3 — CID 177149392

IUPACmethyl 3-amino-5-fluoro-2-methyl-4-(oxetan-3-ylamino)benzoate
SMILESCOC(=O)c1cc(F)c(NC2COC2)c(N)c1C
InChIInChI=1S/C12H15FN2O3/c1-6-8(12(16)17-2)3-9(13)11(10(6)14)15-7-4-18-5-7/h3,7,15H,4-5,14H2,1-2H3
InChIKeyYEOSUIFCQCFXER-UHFFFAOYSA-N
MW254.26 g/mol
LogP1.31
Rot. Bonds3

About methyl 3-amino-5-fluoro-2-methyl-4-(oxetan-3-ylamino)benzoate

methyl 3-amino-5-fluoro-2-methyl-4-(oxetan-3-ylamino)benzoate (PubChem CID 177149392) has the molecular formula C12H15FN2O3 and a molecular weight of 254.26 g/mol. Its IUPAC name is methyl 3-amino-5-fluoro-2-methyl-4-(oxetan-3-ylamino)benzoate.

Molecular Properties

Compound Namemethyl 3-amino-5-fluoro-2-methyl-4-(oxetan-3-ylamino)benzoate
PubChem CID177149392
Molecular FormulaC12H15FN2O3
Molecular Weight254.26 g/mol
Exact Mass254.11
IUPAC Namemethyl 3-amino-5-fluoro-2-methyl-4-(oxetan-3-ylamino)benzoate
SMILESCOC(=O)c1cc(F)c(NC2COC2)c(N)c1C
InChIInChI=1S/C12H15FN2O3/c1-6-8(12(16)17-2)3-9(13)11(10(6)14)15-7-4-18-5-7/h3,7,15H,4-5,14H2,1-2H3
InChIKeyYEOSUIFCQCFXER-UHFFFAOYSA-N
XLogP1.31
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.26
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 5-fluoro-2-methylbenzene-1,3-dicarboxylate
CID 10922200
methyl 2-amino-5-(oxan-4-ylamino)pyridine-4-carboxylate
CID 114194866
methyl 5-fluoro-2-(oxan-4-ylamino)benzoate
CID 43735443
methyl 2,4-diamino-5-fluorobenzoate
CID 171030778
methyl 3,5-difluoro-2-methylbenzoate
CID 74890536
methyl 5-amino-2-(oxan-4-ylamino)benzoate
CID 61305371
methyl 5-amino-4-(cyclopropylamino)-2-fluorobenzoate
CID 164554287
methyl 2-amino-4-fluoro-5-(oxan-4-ylmethoxy)benzoate
CID 62383203
methyl 4-amino-5-methyl-1-(oxolan-3-ylmethyl)indazole-6-carboxylate
CID 137484746
methyl 3-amino-4-methanimidoyl-2-methyl-5-(oxolan-3-ylmethylamino)benzoate
CID 142345915
methyl 4-amino-3-methoxy-2,5-dimethylbenzoate
CID 84780550
ethane;methyl 4-amino-5-bromo-2-fluoro-3-methylbenzoate
CID 176931839

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-5-fluoro-2-methyl-4-(oxetan-3-ylamino)benzoate?
The IUPAC name of methyl 3-amino-5-fluoro-2-methyl-4-(oxetan-3-ylamino)benzoate (CID 177149392) is methyl 3-amino-5-fluoro-2-methyl-4-(oxetan-3-ylamino)benzoate.
What is the SMILES notation for methyl 3-amino-5-fluoro-2-methyl-4-(oxetan-3-ylamino)benzoate?
The canonical SMILES for methyl 3-amino-5-fluoro-2-methyl-4-(oxetan-3-ylamino)benzoate is COC(=O)c1cc(F)c(NC2COC2)c(N)c1C.
What is the InChIKey of methyl 3-amino-5-fluoro-2-methyl-4-(oxetan-3-ylamino)benzoate?
The InChIKey is YEOSUIFCQCFXER-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2O3/c1-6-8(12(16)17-2)3-9(13)11(10(6)14)15-7-4-18-5-7/h3,7,15H,4-5,14H2,1-2H3.
What are the key properties of methyl 3-amino-5-fluoro-2-methyl-4-(oxetan-3-ylamino)benzoate?
methyl 3-amino-5-fluoro-2-methyl-4-(oxetan-3-ylamino)benzoate has a molecular weight of 254.26 g/mol, XLogP of 1.31, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-5-fluoro-2-methyl-4-(oxetan-3-ylamino)benzoate is sourced from PubChem (CID 177149392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).