2-[(4-fluorophenyl)methyl-methylamino]ethyl 3-oxobutanoate

C14H18FNO3 — CID 23035502

IUPAC2-[(4-fluorophenyl)methyl-methylamino]ethyl 3-oxobutanoate
SMILESCC(=O)CC(=O)OCCN(C)Cc1ccc(F)cc1
InChIInChI=1S/C14H18FNO3/c1-11(17)9-14(18)19-8-7-16(2)10-12-3-5-13(15)6-4-12/h3-6H,7-10H2,1-2H3
InChIKeyIPKNESCPGJEKBF-UHFFFAOYSA-N
MW267.30 g/mol
LogP1.78
Rot. Bonds7

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

2-[(4-fluorophenyl)methyl-methylamino]ethyl 3-oxobutanoate (PubChem CID 23035502) has the molecular formula C14H18FNO3 and a molecular weight of 267.30 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methyl-methylamino]ethyl 3-oxobutanoate.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methyl-methylamino]ethyl 3-oxobutanoate
PubChem CID23035502
Molecular FormulaC14H18FNO3
Molecular Weight267.30 g/mol
Exact Mass267.13
IUPAC Name2-[(4-fluorophenyl)methyl-methylamino]ethyl 3-oxobutanoate
SMILESCC(=O)CC(=O)OCCN(C)Cc1ccc(F)cc1
InChIInChI=1S/C14H18FNO3/c1-11(17)9-14(18)19-8-7-16(2)10-12-3-5-13(15)6-4-12/h3-6H,7-10H2,1-2H3
InChIKeyIPKNESCPGJEKBF-UHFFFAOYSA-N
XLogP1.78
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.30
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methyl-methylamino]ethyl 3-oxobutanoate?
The IUPAC name of 2-[(4-fluorophenyl)methyl-methylamino]ethyl 3-oxobutanoate (CID 23035502) is 2-[(4-fluorophenyl)methyl-methylamino]ethyl 3-oxobutanoate.
What is the SMILES notation for 2-[(4-fluorophenyl)methyl-methylamino]ethyl 3-oxobutanoate?
The canonical SMILES for 2-[(4-fluorophenyl)methyl-methylamino]ethyl 3-oxobutanoate is CC(=O)CC(=O)OCCN(C)Cc1ccc(F)cc1.
What is the InChIKey of 2-[(4-fluorophenyl)methyl-methylamino]ethyl 3-oxobutanoate?
The InChIKey is IPKNESCPGJEKBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNO3/c1-11(17)9-14(18)19-8-7-16(2)10-12-3-5-13(15)6-4-12/h3-6H,7-10H2,1-2H3.
What are the key properties of 2-[(4-fluorophenyl)methyl-methylamino]ethyl 3-oxobutanoate?
2-[(4-fluorophenyl)methyl-methylamino]ethyl 3-oxobutanoate has a molecular weight of 267.30 g/mol, XLogP of 1.78, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methyl-methylamino]ethyl 3-oxobutanoate is sourced from PubChem (CID 23035502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).