methyl 2-[methyl-(4-methylphenyl)carbamoyl]butanoate

C14H19NO3 — CID 115187857

IUPACmethyl 2-[methyl-(4-methylphenyl)carbamoyl]butanoate
SMILESCCC(C(=O)OC)C(=O)N(C)c1ccc(C)cc1
InChIInChI=1S/C14H19NO3/c1-5-12(14(17)18-4)13(16)15(3)11-8-6-10(2)7-9-11/h6-9,12H,5H2,1-4H3
InChIKeyVYCSFIOQWGBKBW-UHFFFAOYSA-N
MW249.31 g/mol
LogP2.16
Rot. Bonds4

About methyl 2-[methyl-(4-methylphenyl)carbamoyl]butanoate

methyl 2-[methyl-(4-methylphenyl)carbamoyl]butanoate (PubChem CID 115187857) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is methyl 2-[methyl-(4-methylphenyl)carbamoyl]butanoate.

Molecular Properties

Compound Namemethyl 2-[methyl-(4-methylphenyl)carbamoyl]butanoate
PubChem CID115187857
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Namemethyl 2-[methyl-(4-methylphenyl)carbamoyl]butanoate
SMILESCCC(C(=O)OC)C(=O)N(C)c1ccc(C)cc1
InChIInChI=1S/C14H19NO3/c1-5-12(14(17)18-4)13(16)15(3)11-8-6-10(2)7-9-11/h6-9,12H,5H2,1-4H3
InChIKeyVYCSFIOQWGBKBW-UHFFFAOYSA-N
XLogP2.16
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-methoxyphenyl)-methylcarbamoyl]butanoic acid
CID 115185896
diethyl 2-[2-(N,4-dimethylanilino)-2-oxoethyl]propanedioate
CID 135071381
3-chloro-N,2-dimethyl-N-(4-methylphenyl)propanamide
CID 62726677
2-amino-3-hydroxy-N-methyl-N-(4-methylphenyl)propanamide
CID 115179676
2-[methyl-(4-propan-2-ylphenyl)carbamoyl]butanoic acid
CID 115185890
methyl 2-[methyl(phenyl)carbamoyl]-5-phenylpentanoate
CID 122388738
methyl 2-[methyl(1H-pyrrol-2-ylmethyl)carbamoyl]butanoate
CID 115187934
ethyl 3-(N,4-dimethylanilino)-3-sulfanylidenepropanoate
CID 10777151
3-methoxy-2-[[methyl-(4-methylphenyl)carbamoyl]amino]propanoic acid
CID 81083727
N-methyl-N-(4-methylphenyl)-2-thiophen-2-ylbutanamide
CID 71131185
2-amino-N-methyl-N-(4-methylphenyl)acetamide
CID 22617441
2-ethoxycarbonylbutanoic acid;1,4-xylene
CID 175242664

Frequently Asked Questions

What is the IUPAC name of methyl 2-[methyl-(4-methylphenyl)carbamoyl]butanoate?
The IUPAC name of methyl 2-[methyl-(4-methylphenyl)carbamoyl]butanoate (CID 115187857) is methyl 2-[methyl-(4-methylphenyl)carbamoyl]butanoate.
What is the SMILES notation for methyl 2-[methyl-(4-methylphenyl)carbamoyl]butanoate?
The canonical SMILES for methyl 2-[methyl-(4-methylphenyl)carbamoyl]butanoate is CCC(C(=O)OC)C(=O)N(C)c1ccc(C)cc1.
What is the InChIKey of methyl 2-[methyl-(4-methylphenyl)carbamoyl]butanoate?
The InChIKey is VYCSFIOQWGBKBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c1-5-12(14(17)18-4)13(16)15(3)11-8-6-10(2)7-9-11/h6-9,12H,5H2,1-4H3.
What are the key properties of methyl 2-[methyl-(4-methylphenyl)carbamoyl]butanoate?
methyl 2-[methyl-(4-methylphenyl)carbamoyl]butanoate has a molecular weight of 249.31 g/mol, XLogP of 2.16, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[methyl-(4-methylphenyl)carbamoyl]butanoate is sourced from PubChem (CID 115187857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).