methyl (2R)-2-[4-(dimethylamino)-2-methylphenyl]-4-oxobutanoate

C14H19NO3 — CID 58800329

IUPACmethyl (2R)-2-[4-(dimethylamino)-2-methylphenyl]-4-oxobutanoate
SMILESCOC(=O)[C@H](CC=O)c1ccc(N(C)C)cc1C
InChIInChI=1S/C14H19NO3/c1-10-9-11(15(2)3)5-6-12(10)13(7-8-16)14(17)18-4/h5-6,8-9,13H,7H2,1-4H3/t13-/m1/s1
InChIKeyXTLYEPXQHPBENL-CYBMUJFWSA-N
MW249.31 g/mol
LogP1.91
Rot. Bonds5

About methyl (2R)-2-[4-(dimethylamino)-2-methylphenyl]-4-oxobutanoate

methyl (2R)-2-[4-(dimethylamino)-2-methylphenyl]-4-oxobutanoate (PubChem CID 58800329) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is methyl (2R)-2-[4-(dimethylamino)-2-methylphenyl]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[4-(dimethylamino)-2-methylphenyl]-4-oxobutanoate
PubChem CID58800329
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Namemethyl (2R)-2-[4-(dimethylamino)-2-methylphenyl]-4-oxobutanoate
SMILESCOC(=O)[C@H](CC=O)c1ccc(N(C)C)cc1C
InChIInChI=1S/C14H19NO3/c1-10-9-11(15(2)3)5-6-12(10)13(7-8-16)14(17)18-4/h5-6,8-9,13H,7H2,1-4H3/t13-/m1/s1
InChIKeyXTLYEPXQHPBENL-CYBMUJFWSA-N
XLogP1.91
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[4-(dimethylamino)-2-methylphenyl]-4-oxobutanoate?
The IUPAC name of methyl (2R)-2-[4-(dimethylamino)-2-methylphenyl]-4-oxobutanoate (CID 58800329) is methyl (2R)-2-[4-(dimethylamino)-2-methylphenyl]-4-oxobutanoate.
What is the SMILES notation for methyl (2R)-2-[4-(dimethylamino)-2-methylphenyl]-4-oxobutanoate?
The canonical SMILES for methyl (2R)-2-[4-(dimethylamino)-2-methylphenyl]-4-oxobutanoate is COC(=O)[C@H](CC=O)c1ccc(N(C)C)cc1C.
What is the InChIKey of methyl (2R)-2-[4-(dimethylamino)-2-methylphenyl]-4-oxobutanoate?
The InChIKey is XTLYEPXQHPBENL-CYBMUJFWSA-N. The full InChI is InChI=1S/C14H19NO3/c1-10-9-11(15(2)3)5-6-12(10)13(7-8-16)14(17)18-4/h5-6,8-9,13H,7H2,1-4H3/t13-/m1/s1.
What are the key properties of methyl (2R)-2-[4-(dimethylamino)-2-methylphenyl]-4-oxobutanoate?
methyl (2R)-2-[4-(dimethylamino)-2-methylphenyl]-4-oxobutanoate has a molecular weight of 249.31 g/mol, XLogP of 1.91, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[4-(dimethylamino)-2-methylphenyl]-4-oxobutanoate is sourced from PubChem (CID 58800329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).