ethyl 3-[[(4-fluorophenyl)methylamino]-methylamino]-3-oxopropanoate

C13H17FN2O3 — CID 58752109

IUPACethyl 3-[[(4-fluorophenyl)methylamino]-methylamino]-3-oxopropanoate
SMILESCCOC(=O)CC(=O)N(C)NCc1ccc(F)cc1
InChIInChI=1S/C13H17FN2O3/c1-3-19-13(18)8-12(17)16(2)15-9-10-4-6-11(14)7-5-10/h4-7,15H,3,8-9H2,1-2H3
InChIKeyIWGRFORRLFGGBQ-UHFFFAOYSA-N
MW268.29 g/mol
LogP1.24
Rot. Bonds6

About ethyl 3-[[(4-fluorophenyl)methylamino]-methylamino]-3-oxopropanoate

ethyl 3-[[(4-fluorophenyl)methylamino]-methylamino]-3-oxopropanoate (PubChem CID 58752109) has the molecular formula C13H17FN2O3 and a molecular weight of 268.29 g/mol. Its IUPAC name is ethyl 3-[[(4-fluorophenyl)methylamino]-methylamino]-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-[[(4-fluorophenyl)methylamino]-methylamino]-3-oxopropanoate
PubChem CID58752109
Molecular FormulaC13H17FN2O3
Molecular Weight268.29 g/mol
Exact Mass268.12
IUPAC Nameethyl 3-[[(4-fluorophenyl)methylamino]-methylamino]-3-oxopropanoate
SMILESCCOC(=O)CC(=O)N(C)NCc1ccc(F)cc1
InChIInChI=1S/C13H17FN2O3/c1-3-19-13(18)8-12(17)16(2)15-9-10-4-6-11(14)7-5-10/h4-7,15H,3,8-9H2,1-2H3
InChIKeyIWGRFORRLFGGBQ-UHFFFAOYSA-N
XLogP1.24
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.29
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[(4-fluorophenyl)methylamino]-methylamino]-3-oxopropanoate?
The IUPAC name of ethyl 3-[[(4-fluorophenyl)methylamino]-methylamino]-3-oxopropanoate (CID 58752109) is ethyl 3-[[(4-fluorophenyl)methylamino]-methylamino]-3-oxopropanoate.
What is the SMILES notation for ethyl 3-[[(4-fluorophenyl)methylamino]-methylamino]-3-oxopropanoate?
The canonical SMILES for ethyl 3-[[(4-fluorophenyl)methylamino]-methylamino]-3-oxopropanoate is CCOC(=O)CC(=O)N(C)NCc1ccc(F)cc1.
What is the InChIKey of ethyl 3-[[(4-fluorophenyl)methylamino]-methylamino]-3-oxopropanoate?
The InChIKey is IWGRFORRLFGGBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O3/c1-3-19-13(18)8-12(17)16(2)15-9-10-4-6-11(14)7-5-10/h4-7,15H,3,8-9H2,1-2H3.
What are the key properties of ethyl 3-[[(4-fluorophenyl)methylamino]-methylamino]-3-oxopropanoate?
ethyl 3-[[(4-fluorophenyl)methylamino]-methylamino]-3-oxopropanoate has a molecular weight of 268.29 g/mol, XLogP of 1.24, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[(4-fluorophenyl)methylamino]-methylamino]-3-oxopropanoate is sourced from PubChem (CID 58752109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).