methyl 3-[(4-fluoro-3-methylanilino)methyl]oxetane-3-carboxylate

C13H16FNO3 — CID 115248582

IUPACmethyl 3-[(4-fluoro-3-methylanilino)methyl]oxetane-3-carboxylate
SMILESCOC(=O)C1(CNc2ccc(F)c(C)c2)COC1
InChIInChI=1S/C13H16FNO3/c1-9-5-10(3-4-11(9)14)15-6-13(7-18-8-13)12(16)17-2/h3-5,15H,6-8H2,1-2H3
InChIKeyDOHDRYPGXGFATC-UHFFFAOYSA-N
MW253.27 g/mol
LogP1.74
Rot. Bonds4

About methyl 3-[(4-fluoro-3-methylanilino)methyl]oxetane-3-carboxylate

methyl 3-[(4-fluoro-3-methylanilino)methyl]oxetane-3-carboxylate (PubChem CID 115248582) has the molecular formula C13H16FNO3 and a molecular weight of 253.27 g/mol. Its IUPAC name is methyl 3-[(4-fluoro-3-methylanilino)methyl]oxetane-3-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(4-fluoro-3-methylanilino)methyl]oxetane-3-carboxylate
PubChem CID115248582
Molecular FormulaC13H16FNO3
Molecular Weight253.27 g/mol
Exact Mass253.11
IUPAC Namemethyl 3-[(4-fluoro-3-methylanilino)methyl]oxetane-3-carboxylate
SMILESCOC(=O)C1(CNc2ccc(F)c(C)c2)COC1
InChIInChI=1S/C13H16FNO3/c1-9-5-10(3-4-11(9)14)15-6-13(7-18-8-13)12(16)17-2/h3-5,15H,6-8H2,1-2H3
InChIKeyDOHDRYPGXGFATC-UHFFFAOYSA-N
XLogP1.74
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.27
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-fluoro-3-methylanilino)methyl]oxetane-3-carboxylate?
The IUPAC name of methyl 3-[(4-fluoro-3-methylanilino)methyl]oxetane-3-carboxylate (CID 115248582) is methyl 3-[(4-fluoro-3-methylanilino)methyl]oxetane-3-carboxylate.
What is the SMILES notation for methyl 3-[(4-fluoro-3-methylanilino)methyl]oxetane-3-carboxylate?
The canonical SMILES for methyl 3-[(4-fluoro-3-methylanilino)methyl]oxetane-3-carboxylate is COC(=O)C1(CNc2ccc(F)c(C)c2)COC1.
What is the InChIKey of methyl 3-[(4-fluoro-3-methylanilino)methyl]oxetane-3-carboxylate?
The InChIKey is DOHDRYPGXGFATC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO3/c1-9-5-10(3-4-11(9)14)15-6-13(7-18-8-13)12(16)17-2/h3-5,15H,6-8H2,1-2H3.
What are the key properties of methyl 3-[(4-fluoro-3-methylanilino)methyl]oxetane-3-carboxylate?
methyl 3-[(4-fluoro-3-methylanilino)methyl]oxetane-3-carboxylate has a molecular weight of 253.27 g/mol, XLogP of 1.74, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-fluoro-3-methylanilino)methyl]oxetane-3-carboxylate is sourced from PubChem (CID 115248582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).