methyl 4-(2-fluoroanilino)oxane-4-carboxylate

C13H16FNO3 — CID 54890326

IUPACmethyl 4-(2-fluoroanilino)oxane-4-carboxylate
SMILESCOC(=O)C1(Nc2ccccc2F)CCOCC1
InChIInChI=1S/C13H16FNO3/c1-17-12(16)13(6-8-18-9-7-13)15-11-5-3-2-4-10(11)14/h2-5,15H,6-9H2,1H3
InChIKeyBWVOXDFTTMESCO-UHFFFAOYSA-N
MW253.27 g/mol
LogP1.96
Rot. Bonds3

About methyl 4-(2-fluoroanilino)oxane-4-carboxylate

methyl 4-(2-fluoroanilino)oxane-4-carboxylate (PubChem CID 54890326) has the molecular formula C13H16FNO3 and a molecular weight of 253.27 g/mol. Its IUPAC name is methyl 4-(2-fluoroanilino)oxane-4-carboxylate.

Molecular Properties

Compound Namemethyl 4-(2-fluoroanilino)oxane-4-carboxylate
PubChem CID54890326
Molecular FormulaC13H16FNO3
Molecular Weight253.27 g/mol
Exact Mass253.11
IUPAC Namemethyl 4-(2-fluoroanilino)oxane-4-carboxylate
SMILESCOC(=O)C1(Nc2ccccc2F)CCOCC1
InChIInChI=1S/C13H16FNO3/c1-17-12(16)13(6-8-18-9-7-13)15-11-5-3-2-4-10(11)14/h2-5,15H,6-9H2,1H3
InChIKeyBWVOXDFTTMESCO-UHFFFAOYSA-N
XLogP1.96
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.27
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-fluoroanilino)oxane-4-carboxylate?
The IUPAC name of methyl 4-(2-fluoroanilino)oxane-4-carboxylate (CID 54890326) is methyl 4-(2-fluoroanilino)oxane-4-carboxylate.
What is the SMILES notation for methyl 4-(2-fluoroanilino)oxane-4-carboxylate?
The canonical SMILES for methyl 4-(2-fluoroanilino)oxane-4-carboxylate is COC(=O)C1(Nc2ccccc2F)CCOCC1.
What is the InChIKey of methyl 4-(2-fluoroanilino)oxane-4-carboxylate?
The InChIKey is BWVOXDFTTMESCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO3/c1-17-12(16)13(6-8-18-9-7-13)15-11-5-3-2-4-10(11)14/h2-5,15H,6-9H2,1H3.
What are the key properties of methyl 4-(2-fluoroanilino)oxane-4-carboxylate?
methyl 4-(2-fluoroanilino)oxane-4-carboxylate has a molecular weight of 253.27 g/mol, XLogP of 1.96, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-fluoroanilino)oxane-4-carboxylate is sourced from PubChem (CID 54890326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).