ethyl 4-[ethyl-[(3-fluorophenyl)methyl]amino]-4-oxobutanoate

C15H20FNO3 — CID 60660939

IUPACethyl 4-[ethyl-[(3-fluorophenyl)methyl]amino]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)N(CC)Cc1cccc(F)c1
InChIInChI=1S/C15H20FNO3/c1-3-17(11-12-6-5-7-13(16)10-12)14(18)8-9-15(19)20-4-2/h5-7,10H,3-4,8-9,11H2,1-2H3
InChIKeyKUDHOFGYWJEMSF-UHFFFAOYSA-N
MW281.33 g/mol
LogP2.52
Rot. Bonds7

About ethyl 4-[ethyl-[(3-fluorophenyl)methyl]amino]-4-oxobutanoate

ethyl 4-[ethyl-[(3-fluorophenyl)methyl]amino]-4-oxobutanoate (PubChem CID 60660939) has the molecular formula C15H20FNO3 and a molecular weight of 281.33 g/mol. Its IUPAC name is ethyl 4-[ethyl-[(3-fluorophenyl)methyl]amino]-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[ethyl-[(3-fluorophenyl)methyl]amino]-4-oxobutanoate
PubChem CID60660939
Molecular FormulaC15H20FNO3
Molecular Weight281.33 g/mol
Exact Mass281.14
IUPAC Nameethyl 4-[ethyl-[(3-fluorophenyl)methyl]amino]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)N(CC)Cc1cccc(F)c1
InChIInChI=1S/C15H20FNO3/c1-3-17(11-12-6-5-7-13(16)10-12)14(18)8-9-15(19)20-4-2/h5-7,10H,3-4,8-9,11H2,1-2H3
InChIKeyKUDHOFGYWJEMSF-UHFFFAOYSA-N
XLogP2.52
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[ethyl-[(3-fluorophenyl)methyl]amino]-4-oxobutanoate?
The IUPAC name of ethyl 4-[ethyl-[(3-fluorophenyl)methyl]amino]-4-oxobutanoate (CID 60660939) is ethyl 4-[ethyl-[(3-fluorophenyl)methyl]amino]-4-oxobutanoate.
What is the SMILES notation for ethyl 4-[ethyl-[(3-fluorophenyl)methyl]amino]-4-oxobutanoate?
The canonical SMILES for ethyl 4-[ethyl-[(3-fluorophenyl)methyl]amino]-4-oxobutanoate is CCOC(=O)CCC(=O)N(CC)Cc1cccc(F)c1.
What is the InChIKey of ethyl 4-[ethyl-[(3-fluorophenyl)methyl]amino]-4-oxobutanoate?
The InChIKey is KUDHOFGYWJEMSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FNO3/c1-3-17(11-12-6-5-7-13(16)10-12)14(18)8-9-15(19)20-4-2/h5-7,10H,3-4,8-9,11H2,1-2H3.
What are the key properties of ethyl 4-[ethyl-[(3-fluorophenyl)methyl]amino]-4-oxobutanoate?
ethyl 4-[ethyl-[(3-fluorophenyl)methyl]amino]-4-oxobutanoate has a molecular weight of 281.33 g/mol, XLogP of 2.52, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[ethyl-[(3-fluorophenyl)methyl]amino]-4-oxobutanoate is sourced from PubChem (CID 60660939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).