methyl 2-(4-fluoroanilino)-2-(oxolan-2-yl)acetate

C13H16FNO3 — CID 82836869

IUPACmethyl 2-(4-fluoroanilino)-2-(oxolan-2-yl)acetate
SMILESCOC(=O)C(Nc1ccc(F)cc1)C1CCCO1
InChIInChI=1S/C13H16FNO3/c1-17-13(16)12(11-3-2-8-18-11)15-10-6-4-9(14)5-7-10/h4-7,11-12,15H,2-3,8H2,1H3
InChIKeyJYDMTYJKWFESOY-UHFFFAOYSA-N
MW253.27 g/mol
LogP1.96
Rot. Bonds4

About methyl 2-(4-fluoroanilino)-2-(oxolan-2-yl)acetate

methyl 2-(4-fluoroanilino)-2-(oxolan-2-yl)acetate (PubChem CID 82836869) has the molecular formula C13H16FNO3 and a molecular weight of 253.27 g/mol. Its IUPAC name is methyl 2-(4-fluoroanilino)-2-(oxolan-2-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(4-fluoroanilino)-2-(oxolan-2-yl)acetate
PubChem CID82836869
Molecular FormulaC13H16FNO3
Molecular Weight253.27 g/mol
Exact Mass253.11
IUPAC Namemethyl 2-(4-fluoroanilino)-2-(oxolan-2-yl)acetate
SMILESCOC(=O)C(Nc1ccc(F)cc1)C1CCCO1
InChIInChI=1S/C13H16FNO3/c1-17-13(16)12(11-3-2-8-18-11)15-10-6-4-9(14)5-7-10/h4-7,11-12,15H,2-3,8H2,1H3
InChIKeyJYDMTYJKWFESOY-UHFFFAOYSA-N
XLogP1.96
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 ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-(4-bromoanilino)-2-(oxolan-2-yl)acetate
CID 82838120
2-(3-methoxyanilino)-2-(oxolan-2-yl)acetamide
CID 82838220
methyl 2-[(4-methylphenyl)sulfonylamino]-2-[(2S)-oxolan-2-yl]acetate
CID 101460059
(2S)-4-(4-fluoroanilino)-4-oxo-2-[(2R)-oxolan-2-yl]butanoic acid
CID 7283075
2-(2-fluoroanilino)-2-(oxolan-2-yl)acetamide
CID 82836977
methyl (2S)-2-(4-fluoroanilino)propanoate;hydrochloride
CID 70079411
methyl (2R)-2-(4-methoxyphenyl)-2-[(2S)-oxolan-2-yl]acetate
CID 135058981
N-[1-(oxolan-2-yl)ethyl]-4-(trifluoromethyl)aniline
CID 62646141
methyl (2S,3R)-2-hydroxy-3-[(2R)-oxolan-2-yl]butanoate
CID 10943229
methyl 2-(4-chloroanilino)-2-(oxolan-3-yl)acetate
CID 54890745
2-(2-methylanilino)-2-(oxolan-2-yl)acetamide
CID 82836748
1-(cyclopropylmethyl)-3-[(S)-(4-fluorophenyl)-[(2R)-oxolan-2-yl]methyl]urea
CID 94666558

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-fluoroanilino)-2-(oxolan-2-yl)acetate?
The IUPAC name of methyl 2-(4-fluoroanilino)-2-(oxolan-2-yl)acetate (CID 82836869) is methyl 2-(4-fluoroanilino)-2-(oxolan-2-yl)acetate.
What is the SMILES notation for methyl 2-(4-fluoroanilino)-2-(oxolan-2-yl)acetate?
The canonical SMILES for methyl 2-(4-fluoroanilino)-2-(oxolan-2-yl)acetate is COC(=O)C(Nc1ccc(F)cc1)C1CCCO1.
What is the InChIKey of methyl 2-(4-fluoroanilino)-2-(oxolan-2-yl)acetate?
The InChIKey is JYDMTYJKWFESOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO3/c1-17-13(16)12(11-3-2-8-18-11)15-10-6-4-9(14)5-7-10/h4-7,11-12,15H,2-3,8H2,1H3.
What are the key properties of methyl 2-(4-fluoroanilino)-2-(oxolan-2-yl)acetate?
methyl 2-(4-fluoroanilino)-2-(oxolan-2-yl)acetate has a molecular weight of 253.27 g/mol, XLogP of 1.96, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-fluoroanilino)-2-(oxolan-2-yl)acetate is sourced from PubChem (CID 82836869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).