methyl 4-[(2-chloro-6-fluorophenyl)methyl-methylamino]-3-methyl-4-oxobutanoate

C14H17ClFNO3 — CID 71920358

IUPACmethyl 4-[(2-chloro-6-fluorophenyl)methyl-methylamino]-3-methyl-4-oxobutanoate
SMILESCOC(=O)CC(C)C(=O)N(C)Cc1c(F)cccc1Cl
InChIInChI=1S/C14H17ClFNO3/c1-9(7-13(18)20-3)14(19)17(2)8-10-11(15)5-4-6-12(10)16/h4-6,9H,7-8H2,1-3H3
InChIKeyDLHLWPOLTSJUTN-UHFFFAOYSA-N
MW301.75 g/mol
LogP2.64
Rot. Bonds5

About methyl 4-[(2-chloro-6-fluorophenyl)methyl-methylamino]-3-methyl-4-oxobutanoate

methyl 4-[(2-chloro-6-fluorophenyl)methyl-methylamino]-3-methyl-4-oxobutanoate (PubChem CID 71920358) has the molecular formula C14H17ClFNO3 and a molecular weight of 301.75 g/mol. Its IUPAC name is methyl 4-[(2-chloro-6-fluorophenyl)methyl-methylamino]-3-methyl-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-[(2-chloro-6-fluorophenyl)methyl-methylamino]-3-methyl-4-oxobutanoate
PubChem CID71920358
Molecular FormulaC14H17ClFNO3
Molecular Weight301.75 g/mol
Exact Mass301.09
IUPAC Namemethyl 4-[(2-chloro-6-fluorophenyl)methyl-methylamino]-3-methyl-4-oxobutanoate
SMILESCOC(=O)CC(C)C(=O)N(C)Cc1c(F)cccc1Cl
InChIInChI=1S/C14H17ClFNO3/c1-9(7-13(18)20-3)14(19)17(2)8-10-11(15)5-4-6-12(10)16/h4-6,9H,7-8H2,1-3H3
InChIKeyDLHLWPOLTSJUTN-UHFFFAOYSA-N
XLogP2.64
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.75
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2-chloro-6-fluorophenyl)methyl-methylamino]-3-methyl-4-oxobutanoate?
The IUPAC name of methyl 4-[(2-chloro-6-fluorophenyl)methyl-methylamino]-3-methyl-4-oxobutanoate (CID 71920358) is methyl 4-[(2-chloro-6-fluorophenyl)methyl-methylamino]-3-methyl-4-oxobutanoate.
What is the SMILES notation for methyl 4-[(2-chloro-6-fluorophenyl)methyl-methylamino]-3-methyl-4-oxobutanoate?
The canonical SMILES for methyl 4-[(2-chloro-6-fluorophenyl)methyl-methylamino]-3-methyl-4-oxobutanoate is COC(=O)CC(C)C(=O)N(C)Cc1c(F)cccc1Cl.
What is the InChIKey of methyl 4-[(2-chloro-6-fluorophenyl)methyl-methylamino]-3-methyl-4-oxobutanoate?
The InChIKey is DLHLWPOLTSJUTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClFNO3/c1-9(7-13(18)20-3)14(19)17(2)8-10-11(15)5-4-6-12(10)16/h4-6,9H,7-8H2,1-3H3.
What are the key properties of methyl 4-[(2-chloro-6-fluorophenyl)methyl-methylamino]-3-methyl-4-oxobutanoate?
methyl 4-[(2-chloro-6-fluorophenyl)methyl-methylamino]-3-methyl-4-oxobutanoate has a molecular weight of 301.75 g/mol, XLogP of 2.64, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2-chloro-6-fluorophenyl)methyl-methylamino]-3-methyl-4-oxobutanoate is sourced from PubChem (CID 71920358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).