ethyl 3-[(4-fluorophenyl)methylamino]-2-methylpropanoate

C13H18FNO2 — CID 58000192

IUPACethyl 3-[(4-fluorophenyl)methylamino]-2-methylpropanoate
SMILESCCOC(=O)C(C)CNCc1ccc(F)cc1
InChIInChI=1S/C13H18FNO2/c1-3-17-13(16)10(2)8-15-9-11-4-6-12(14)7-5-11/h4-7,10,15H,3,8-9H2,1-2H3
InChIKeyZXGZURCWBFIUEY-UHFFFAOYSA-N
MW239.29 g/mol
LogP2.11
Rot. Bonds6

About ethyl 3-[(4-fluorophenyl)methylamino]-2-methylpropanoate

ethyl 3-[(4-fluorophenyl)methylamino]-2-methylpropanoate (PubChem CID 58000192) has the molecular formula C13H18FNO2 and a molecular weight of 239.29 g/mol. Its IUPAC name is ethyl 3-[(4-fluorophenyl)methylamino]-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 3-[(4-fluorophenyl)methylamino]-2-methylpropanoate
PubChem CID58000192
Molecular FormulaC13H18FNO2
Molecular Weight239.29 g/mol
Exact Mass239.13
IUPAC Nameethyl 3-[(4-fluorophenyl)methylamino]-2-methylpropanoate
SMILESCCOC(=O)C(C)CNCc1ccc(F)cc1
InChIInChI=1S/C13H18FNO2/c1-3-17-13(16)10(2)8-15-9-11-4-6-12(14)7-5-11/h4-7,10,15H,3,8-9H2,1-2H3
InChIKeyZXGZURCWBFIUEY-UHFFFAOYSA-N
XLogP2.11
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.29
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(4-fluorophenyl)methylamino]-2-methylpropanoate?
The IUPAC name of ethyl 3-[(4-fluorophenyl)methylamino]-2-methylpropanoate (CID 58000192) is ethyl 3-[(4-fluorophenyl)methylamino]-2-methylpropanoate.
What is the SMILES notation for ethyl 3-[(4-fluorophenyl)methylamino]-2-methylpropanoate?
The canonical SMILES for ethyl 3-[(4-fluorophenyl)methylamino]-2-methylpropanoate is CCOC(=O)C(C)CNCc1ccc(F)cc1.
What is the InChIKey of ethyl 3-[(4-fluorophenyl)methylamino]-2-methylpropanoate?
The InChIKey is ZXGZURCWBFIUEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO2/c1-3-17-13(16)10(2)8-15-9-11-4-6-12(14)7-5-11/h4-7,10,15H,3,8-9H2,1-2H3.
What are the key properties of ethyl 3-[(4-fluorophenyl)methylamino]-2-methylpropanoate?
ethyl 3-[(4-fluorophenyl)methylamino]-2-methylpropanoate has a molecular weight of 239.29 g/mol, XLogP of 2.11, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(4-fluorophenyl)methylamino]-2-methylpropanoate is sourced from PubChem (CID 58000192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).