methyl 4-amino-3-(3-chloro-4-fluorophenyl)-3-methylbutanoate

C12H15ClFNO2 — CID 66096819

IUPACmethyl 4-amino-3-(3-chloro-4-fluorophenyl)-3-methylbutanoate
SMILESCOC(=O)CC(C)(CN)c1ccc(F)c(Cl)c1
InChIInChI=1S/C12H15ClFNO2/c1-12(7-15,6-11(16)17-2)8-3-4-10(14)9(13)5-8/h3-5H,6-7,15H2,1-2H3
InChIKeyTYLQUJDKTJQUMB-UHFFFAOYSA-N
MW259.71 g/mol
LogP2.26
Rot. Bonds4

About methyl 4-amino-3-(3-chloro-4-fluorophenyl)-3-methylbutanoate

methyl 4-amino-3-(3-chloro-4-fluorophenyl)-3-methylbutanoate (PubChem CID 66096819) has the molecular formula C12H15ClFNO2 and a molecular weight of 259.71 g/mol. Its IUPAC name is methyl 4-amino-3-(3-chloro-4-fluorophenyl)-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 4-amino-3-(3-chloro-4-fluorophenyl)-3-methylbutanoate
PubChem CID66096819
Molecular FormulaC12H15ClFNO2
Molecular Weight259.71 g/mol
Exact Mass259.08
IUPAC Namemethyl 4-amino-3-(3-chloro-4-fluorophenyl)-3-methylbutanoate
SMILESCOC(=O)CC(C)(CN)c1ccc(F)c(Cl)c1
InChIInChI=1S/C12H15ClFNO2/c1-12(7-15,6-11(16)17-2)8-3-4-10(14)9(13)5-8/h3-5H,6-7,15H2,1-2H3
InChIKeyTYLQUJDKTJQUMB-UHFFFAOYSA-N
XLogP2.26
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.71
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-3-(3-chloro-4-fluorophenyl)-3-methylbutanoate?
The IUPAC name of methyl 4-amino-3-(3-chloro-4-fluorophenyl)-3-methylbutanoate (CID 66096819) is methyl 4-amino-3-(3-chloro-4-fluorophenyl)-3-methylbutanoate.
What is the SMILES notation for methyl 4-amino-3-(3-chloro-4-fluorophenyl)-3-methylbutanoate?
The canonical SMILES for methyl 4-amino-3-(3-chloro-4-fluorophenyl)-3-methylbutanoate is COC(=O)CC(C)(CN)c1ccc(F)c(Cl)c1.
What is the InChIKey of methyl 4-amino-3-(3-chloro-4-fluorophenyl)-3-methylbutanoate?
The InChIKey is TYLQUJDKTJQUMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClFNO2/c1-12(7-15,6-11(16)17-2)8-3-4-10(14)9(13)5-8/h3-5H,6-7,15H2,1-2H3.
What are the key properties of methyl 4-amino-3-(3-chloro-4-fluorophenyl)-3-methylbutanoate?
methyl 4-amino-3-(3-chloro-4-fluorophenyl)-3-methylbutanoate has a molecular weight of 259.71 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-3-(3-chloro-4-fluorophenyl)-3-methylbutanoate is sourced from PubChem (CID 66096819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).