methyl 3-(4-ethoxy-3-fluoroanilino)-2-hydroxy-2-methylpropanoate

C13H18FNO4 — CID 104644996

IUPACmethyl 3-(4-ethoxy-3-fluoroanilino)-2-hydroxy-2-methylpropanoate
SMILESCCOc1ccc(NCC(C)(O)C(=O)OC)cc1F
InChIInChI=1S/C13H18FNO4/c1-4-19-11-6-5-9(7-10(11)14)15-8-13(2,17)12(16)18-3/h5-7,15,17H,4,8H2,1-3H3
InChIKeyLQGWOPIBMXVBTO-UHFFFAOYSA-N
MW271.29 g/mol
LogP1.56
Rot. Bonds6

About methyl 3-(4-ethoxy-3-fluoroanilino)-2-hydroxy-2-methylpropanoate

methyl 3-(4-ethoxy-3-fluoroanilino)-2-hydroxy-2-methylpropanoate (PubChem CID 104644996) has the molecular formula C13H18FNO4 and a molecular weight of 271.29 g/mol. Its IUPAC name is methyl 3-(4-ethoxy-3-fluoroanilino)-2-hydroxy-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 3-(4-ethoxy-3-fluoroanilino)-2-hydroxy-2-methylpropanoate
PubChem CID104644996
Molecular FormulaC13H18FNO4
Molecular Weight271.29 g/mol
Exact Mass271.12
IUPAC Namemethyl 3-(4-ethoxy-3-fluoroanilino)-2-hydroxy-2-methylpropanoate
SMILESCCOc1ccc(NCC(C)(O)C(=O)OC)cc1F
InChIInChI=1S/C13H18FNO4/c1-4-19-11-6-5-9(7-10(11)14)15-8-13(2,17)12(16)18-3/h5-7,15,17H,4,8H2,1-3H3
InChIKeyLQGWOPIBMXVBTO-UHFFFAOYSA-N
XLogP1.56
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.29
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

methyl 3-(3,4-diethoxyanilino)-2-hydroxy-2-methylpropanoate
CID 104643707
methyl N-(4-ethoxy-3-fluorophenyl)carbamate
CID 110777389
1-N-(4-ethoxy-3-fluorophenyl)-2-N,2-dimethylpropane-1,2-diamine
CID 115222000
N-(chloromethyl)-4-ethoxy-3-fluoroaniline
CID 115262696
4-ethoxy-N-ethyl-3-fluoroaniline
CID 82490729
N-(4-ethoxy-3-fluorophenyl)-3,3-dimethylbutanamide
CID 110777393
N-(2-chloroethyl)-4-ethoxy-3-fluoroaniline
CID 115214595
methyl 3-(2,6-difluoroanilino)-2-hydroxy-2-methylpropanoate
CID 104643872
methyl 2-[(4-ethoxy-3-fluorophenyl)methylamino]-2-methylpropanoate
CID 115128433
2-[(4-ethoxy-3-fluoroanilino)methyl]butanoic acid
CID 115249706
4-ethoxy-3-fluoro-N-methylaniline
CID 68516738
methyl 3-[4-chloro-3-(trifluoromethyl)anilino]-2-hydroxy-2-methylpropanoate
CID 104643892

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-ethoxy-3-fluoroanilino)-2-hydroxy-2-methylpropanoate?
The IUPAC name of methyl 3-(4-ethoxy-3-fluoroanilino)-2-hydroxy-2-methylpropanoate (CID 104644996) is methyl 3-(4-ethoxy-3-fluoroanilino)-2-hydroxy-2-methylpropanoate.
What is the SMILES notation for methyl 3-(4-ethoxy-3-fluoroanilino)-2-hydroxy-2-methylpropanoate?
The canonical SMILES for methyl 3-(4-ethoxy-3-fluoroanilino)-2-hydroxy-2-methylpropanoate is CCOc1ccc(NCC(C)(O)C(=O)OC)cc1F.
What is the InChIKey of methyl 3-(4-ethoxy-3-fluoroanilino)-2-hydroxy-2-methylpropanoate?
The InChIKey is LQGWOPIBMXVBTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO4/c1-4-19-11-6-5-9(7-10(11)14)15-8-13(2,17)12(16)18-3/h5-7,15,17H,4,8H2,1-3H3.
What are the key properties of methyl 3-(4-ethoxy-3-fluoroanilino)-2-hydroxy-2-methylpropanoate?
methyl 3-(4-ethoxy-3-fluoroanilino)-2-hydroxy-2-methylpropanoate has a molecular weight of 271.29 g/mol, XLogP of 1.56, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-ethoxy-3-fluoroanilino)-2-hydroxy-2-methylpropanoate is sourced from PubChem (CID 104644996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).