methyl 3-(3-fluoro-5-methylanilino)oxane-3-carboxylate

C14H18FNO3 — CID 79050284

IUPACmethyl 3-(3-fluoro-5-methylanilino)oxane-3-carboxylate
SMILESCOC(=O)C1(Nc2cc(C)cc(F)c2)CCCOC1
InChIInChI=1S/C14H18FNO3/c1-10-6-11(15)8-12(7-10)16-14(13(17)18-2)4-3-5-19-9-14/h6-8,16H,3-5,9H2,1-2H3
InChIKeyTVXDDWUGBJMJEY-UHFFFAOYSA-N
MW267.30 g/mol
LogP2.27
Rot. Bonds3

About methyl 3-(3-fluoro-5-methylanilino)oxane-3-carboxylate

methyl 3-(3-fluoro-5-methylanilino)oxane-3-carboxylate (PubChem CID 79050284) has the molecular formula C14H18FNO3 and a molecular weight of 267.30 g/mol. Its IUPAC name is methyl 3-(3-fluoro-5-methylanilino)oxane-3-carboxylate.

Molecular Properties

Compound Namemethyl 3-(3-fluoro-5-methylanilino)oxane-3-carboxylate
PubChem CID79050284
Molecular FormulaC14H18FNO3
Molecular Weight267.30 g/mol
Exact Mass267.13
IUPAC Namemethyl 3-(3-fluoro-5-methylanilino)oxane-3-carboxylate
SMILESCOC(=O)C1(Nc2cc(C)cc(F)c2)CCCOC1
InChIInChI=1S/C14H18FNO3/c1-10-6-11(15)8-12(7-10)16-14(13(17)18-2)4-3-5-19-9-14/h6-8,16H,3-5,9H2,1-2H3
InChIKeyTVXDDWUGBJMJEY-UHFFFAOYSA-N
XLogP2.27
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.30
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-fluoro-5-methylanilino)oxane-3-carboxylate?
The IUPAC name of methyl 3-(3-fluoro-5-methylanilino)oxane-3-carboxylate (CID 79050284) is methyl 3-(3-fluoro-5-methylanilino)oxane-3-carboxylate.
What is the SMILES notation for methyl 3-(3-fluoro-5-methylanilino)oxane-3-carboxylate?
The canonical SMILES for methyl 3-(3-fluoro-5-methylanilino)oxane-3-carboxylate is COC(=O)C1(Nc2cc(C)cc(F)c2)CCCOC1.
What is the InChIKey of methyl 3-(3-fluoro-5-methylanilino)oxane-3-carboxylate?
The InChIKey is TVXDDWUGBJMJEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNO3/c1-10-6-11(15)8-12(7-10)16-14(13(17)18-2)4-3-5-19-9-14/h6-8,16H,3-5,9H2,1-2H3.
What are the key properties of methyl 3-(3-fluoro-5-methylanilino)oxane-3-carboxylate?
methyl 3-(3-fluoro-5-methylanilino)oxane-3-carboxylate has a molecular weight of 267.30 g/mol, XLogP of 2.27, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-fluoro-5-methylanilino)oxane-3-carboxylate is sourced from PubChem (CID 79050284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).