methyl 4-amino-2-fluoro-3-(oxetan-2-ylmethylamino)benzoate

C12H15FN2O3 — CID 175243060

IUPACmethyl 4-amino-2-fluoro-3-(oxetan-2-ylmethylamino)benzoate
SMILESCOC(=O)c1ccc(N)c(NCC2CCO2)c1F
InChIInChI=1S/C12H15FN2O3/c1-17-12(16)8-2-3-9(14)11(10(8)13)15-6-7-4-5-18-7/h2-3,7,15H,4-6,14H2,1H3
InChIKeyBQXKCCSMASUZLU-UHFFFAOYSA-N
MW254.26 g/mol
LogP1.40
Rot. Bonds4

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

methyl 4-amino-2-fluoro-3-(oxetan-2-ylmethylamino)benzoate (PubChem CID 175243060) has the molecular formula C12H15FN2O3 and a molecular weight of 254.26 g/mol. Its IUPAC name is methyl 4-amino-2-fluoro-3-(oxetan-2-ylmethylamino)benzoate.

Molecular Properties

Compound Namemethyl 4-amino-2-fluoro-3-(oxetan-2-ylmethylamino)benzoate
PubChem CID175243060
Molecular FormulaC12H15FN2O3
Molecular Weight254.26 g/mol
Exact Mass254.11
IUPAC Namemethyl 4-amino-2-fluoro-3-(oxetan-2-ylmethylamino)benzoate
SMILESCOC(=O)c1ccc(N)c(NCC2CCO2)c1F
InChIInChI=1S/C12H15FN2O3/c1-17-12(16)8-2-3-9(14)11(10(8)13)15-6-7-4-5-18-7/h2-3,7,15H,4-6,14H2,1H3
InChIKeyBQXKCCSMASUZLU-UHFFFAOYSA-N
XLogP1.40
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.26
LogP ≤ 51.40
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

methyl 4-amino-2-fluoro-3-[[(2S)-oxetan-2-yl]methylamino]benzoate
CID 155095941
methyl 4-amino-3-(oxetan-2-ylmethylamino)benzoate
CID 135141200
methyl 2-[[(2S)-oxetan-2-yl]methylamino]benzoate
CID 169084059
methyl 4-amino-5-[[(2S)-oxetan-2-yl]methylamino]thiophene-2-carboxylate
CID 164544883
methyl 3-amino-2-(oxan-4-ylmethylamino)benzoate
CID 112578985
methyl 2-methoxy-5-(oxetan-2-ylmethylamino)benzoate
CID 175531928
tert-butyl 5-amino-6-[[(2S)-oxetan-2-yl]methylamino]pyridine-2-carboxylate
CID 155190731
methyl 5-amino-4-(oxetan-2-ylmethylamino)pyridine-2-carboxylate
CID 163570552
tert-butyl 4-amino-3-[[(2S)-oxetan-2-yl]methylamino]benzoate
CID 155090490
methyl 2,4-diamino-3-fluorobenzoate
CID 171030777
3,4-difluoro-2-N-(oxan-4-ylmethyl)benzene-1,2-diamine
CID 55225841
methyl 5-amino-3-chloro-2-(1,4-dioxan-2-ylmethylamino)benzoate
CID 107194386

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-2-fluoro-3-(oxetan-2-ylmethylamino)benzoate?
The IUPAC name of methyl 4-amino-2-fluoro-3-(oxetan-2-ylmethylamino)benzoate (CID 175243060) is methyl 4-amino-2-fluoro-3-(oxetan-2-ylmethylamino)benzoate.
What is the SMILES notation for methyl 4-amino-2-fluoro-3-(oxetan-2-ylmethylamino)benzoate?
The canonical SMILES for methyl 4-amino-2-fluoro-3-(oxetan-2-ylmethylamino)benzoate is COC(=O)c1ccc(N)c(NCC2CCO2)c1F.
What is the InChIKey of methyl 4-amino-2-fluoro-3-(oxetan-2-ylmethylamino)benzoate?
The InChIKey is BQXKCCSMASUZLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2O3/c1-17-12(16)8-2-3-9(14)11(10(8)13)15-6-7-4-5-18-7/h2-3,7,15H,4-6,14H2,1H3.
What are the key properties of methyl 4-amino-2-fluoro-3-(oxetan-2-ylmethylamino)benzoate?
methyl 4-amino-2-fluoro-3-(oxetan-2-ylmethylamino)benzoate has a molecular weight of 254.26 g/mol, XLogP of 1.40, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-2-fluoro-3-(oxetan-2-ylmethylamino)benzoate is sourced from PubChem (CID 175243060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).