methyl 4-(3-fluoro-5-methylanilino)oxepane-4-carboxylate

C15H20FNO3 — CID 79050361

IUPACmethyl 4-(3-fluoro-5-methylanilino)oxepane-4-carboxylate
SMILESCOC(=O)C1(Nc2cc(C)cc(F)c2)CCCOCC1
InChIInChI=1S/C15H20FNO3/c1-11-8-12(16)10-13(9-11)17-15(14(18)19-2)4-3-6-20-7-5-15/h8-10,17H,3-7H2,1-2H3
InChIKeyIAQAWPFOUGHRNI-UHFFFAOYSA-N
MW281.33 g/mol
LogP2.66
Rot. Bonds3

About methyl 4-(3-fluoro-5-methylanilino)oxepane-4-carboxylate

methyl 4-(3-fluoro-5-methylanilino)oxepane-4-carboxylate (PubChem CID 79050361) has the molecular formula C15H20FNO3 and a molecular weight of 281.33 g/mol. Its IUPAC name is methyl 4-(3-fluoro-5-methylanilino)oxepane-4-carboxylate.

Molecular Properties

Compound Namemethyl 4-(3-fluoro-5-methylanilino)oxepane-4-carboxylate
PubChem CID79050361
Molecular FormulaC15H20FNO3
Molecular Weight281.33 g/mol
Exact Mass281.14
IUPAC Namemethyl 4-(3-fluoro-5-methylanilino)oxepane-4-carboxylate
SMILESCOC(=O)C1(Nc2cc(C)cc(F)c2)CCCOCC1
InChIInChI=1S/C15H20FNO3/c1-11-8-12(16)10-13(9-11)17-15(14(18)19-2)4-3-6-20-7-5-15/h8-10,17H,3-7H2,1-2H3
InChIKeyIAQAWPFOUGHRNI-UHFFFAOYSA-N
XLogP2.66
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-(3-fluoro-5-methylanilino)oxane-3-carboxylate
CID 79050284
ethyl 4-(3-fluoro-5-methylanilino)oxepane-4-carboxylate
CID 79044727
methyl 4-(3-fluoro-5-methylanilino)thiane-4-carboxylate
CID 79050358
methyl 1-ethyl-4-(3-fluoro-5-methylanilino)piperidine-4-carboxylate
CID 79044565
methyl 3-(3-fluoro-5-methylanilino)-1-methylpyrrolidine-3-carboxylate
CID 79049796
methyl 1-(3-fluoroanilino)cyclopentane-1-carboxylate
CID 54890364
methyl 1-(3-fluoroanilino)cyclobutane-1-carboxylate
CID 62389643
4-(4-methylanilino)oxepane-4-carboxylic acid
CID 65079627
ethyl 4-(4-fluoroanilino)oxane-4-carboxylate
CID 54890141
3-cyclopropyl-1-(3-fluoro-5-methylanilino)cyclohexane-1-carboxylic acid
CID 79044460
3-(3-fluoro-5-methylanilino)piperidine-3-carboxamide
CID 79308057
4-(3-fluoro-5-methylanilino)-2-propan-2-yloxane-4-carboxamide
CID 79044526

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-fluoro-5-methylanilino)oxepane-4-carboxylate?
The IUPAC name of methyl 4-(3-fluoro-5-methylanilino)oxepane-4-carboxylate (CID 79050361) is methyl 4-(3-fluoro-5-methylanilino)oxepane-4-carboxylate.
What is the SMILES notation for methyl 4-(3-fluoro-5-methylanilino)oxepane-4-carboxylate?
The canonical SMILES for methyl 4-(3-fluoro-5-methylanilino)oxepane-4-carboxylate is COC(=O)C1(Nc2cc(C)cc(F)c2)CCCOCC1.
What is the InChIKey of methyl 4-(3-fluoro-5-methylanilino)oxepane-4-carboxylate?
The InChIKey is IAQAWPFOUGHRNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FNO3/c1-11-8-12(16)10-13(9-11)17-15(14(18)19-2)4-3-6-20-7-5-15/h8-10,17H,3-7H2,1-2H3.
What are the key properties of methyl 4-(3-fluoro-5-methylanilino)oxepane-4-carboxylate?
methyl 4-(3-fluoro-5-methylanilino)oxepane-4-carboxylate has a molecular weight of 281.33 g/mol, XLogP of 2.66, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-fluoro-5-methylanilino)oxepane-4-carboxylate is sourced from PubChem (CID 79050361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).