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

C14H18FNO3 — CID 60636379

IUPACethyl 4-[(3-fluorophenyl)methyl-methylamino]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)N(C)Cc1cccc(F)c1
InChIInChI=1S/C14H18FNO3/c1-3-19-14(18)8-7-13(17)16(2)10-11-5-4-6-12(15)9-11/h4-6,9H,3,7-8,10H2,1-2H3
InChIKeyBYYBILLHZKUSCB-UHFFFAOYSA-N
MW267.30 g/mol
LogP2.13
Rot. Bonds6

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

ethyl 4-[(3-fluorophenyl)methyl-methylamino]-4-oxobutanoate (PubChem CID 60636379) has the molecular formula C14H18FNO3 and a molecular weight of 267.30 g/mol. Its IUPAC name is ethyl 4-[(3-fluorophenyl)methyl-methylamino]-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[(3-fluorophenyl)methyl-methylamino]-4-oxobutanoate
PubChem CID60636379
Molecular FormulaC14H18FNO3
Molecular Weight267.30 g/mol
Exact Mass267.13
IUPAC Nameethyl 4-[(3-fluorophenyl)methyl-methylamino]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)N(C)Cc1cccc(F)c1
InChIInChI=1S/C14H18FNO3/c1-3-19-14(18)8-7-13(17)16(2)10-11-5-4-6-12(15)9-11/h4-6,9H,3,7-8,10H2,1-2H3
InChIKeyBYYBILLHZKUSCB-UHFFFAOYSA-N
XLogP2.13
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.30
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3-fluorophenyl)methyl-methylamino]-4-oxobutanoate?
The IUPAC name of ethyl 4-[(3-fluorophenyl)methyl-methylamino]-4-oxobutanoate (CID 60636379) is ethyl 4-[(3-fluorophenyl)methyl-methylamino]-4-oxobutanoate.
What is the SMILES notation for ethyl 4-[(3-fluorophenyl)methyl-methylamino]-4-oxobutanoate?
The canonical SMILES for ethyl 4-[(3-fluorophenyl)methyl-methylamino]-4-oxobutanoate is CCOC(=O)CCC(=O)N(C)Cc1cccc(F)c1.
What is the InChIKey of ethyl 4-[(3-fluorophenyl)methyl-methylamino]-4-oxobutanoate?
The InChIKey is BYYBILLHZKUSCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNO3/c1-3-19-14(18)8-7-13(17)16(2)10-11-5-4-6-12(15)9-11/h4-6,9H,3,7-8,10H2,1-2H3.
What are the key properties of ethyl 4-[(3-fluorophenyl)methyl-methylamino]-4-oxobutanoate?
ethyl 4-[(3-fluorophenyl)methyl-methylamino]-4-oxobutanoate has a molecular weight of 267.30 g/mol, XLogP of 2.13, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3-fluorophenyl)methyl-methylamino]-4-oxobutanoate is sourced from PubChem (CID 60636379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).