methyl 2-(4-methoxy-3-propan-2-ylanilino)-2-oxoacetate

C13H17NO4 — CID 115142148

IUPACmethyl 2-(4-methoxy-3-propan-2-ylanilino)-2-oxoacetate
SMILESCOC(=O)C(=O)Nc1ccc(OC)c(C(C)C)c1
InChIInChI=1S/C13H17NO4/c1-8(2)10-7-9(5-6-11(10)17-3)14-12(15)13(16)18-4/h5-8H,1-4H3,(H,14,15)
InChIKeyOMKUTQUZNXHVLZ-UHFFFAOYSA-N
MW251.28 g/mol
LogP1.93
Rot. Bonds3

About methyl 2-(4-methoxy-3-propan-2-ylanilino)-2-oxoacetate

methyl 2-(4-methoxy-3-propan-2-ylanilino)-2-oxoacetate (PubChem CID 115142148) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is methyl 2-(4-methoxy-3-propan-2-ylanilino)-2-oxoacetate.

Molecular Properties

Compound Namemethyl 2-(4-methoxy-3-propan-2-ylanilino)-2-oxoacetate
PubChem CID115142148
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Namemethyl 2-(4-methoxy-3-propan-2-ylanilino)-2-oxoacetate
SMILESCOC(=O)C(=O)Nc1ccc(OC)c(C(C)C)c1
InChIInChI=1S/C13H17NO4/c1-8(2)10-7-9(5-6-11(10)17-3)14-12(15)13(16)18-4/h5-8H,1-4H3,(H,14,15)
InChIKeyOMKUTQUZNXHVLZ-UHFFFAOYSA-N
XLogP1.93
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(4-methoxy-3-propan-2-ylanilino)-2-oxoacetate
CID 115141811
(4-methoxy-3-propan-2-ylphenyl)carbamothioic S-acid
CID 115169665
methyl 3-(4-methoxy-3-propan-2-ylanilino)-3-oxopropanoate
CID 115174107
3-cyano-N-(4-methoxy-3-propan-2-ylphenyl)propanamide
CID 115173483
N-(4-methoxy-3-propan-2-ylphenyl)furan-2-carboxamide
CID 110776754
methyl 2-(3,4-dimethylanilino)-2-oxoacetate
CID 11557524
methyl 2-(3-bromo-4-methoxyanilino)-2-oxoacetate;methyl 2-(3-bromo-4-methoxyanilino)-2-sulfanylideneacetate
CID 159616261
N-(4-methoxy-3-propan-2-ylphenyl)-6-oxo-4,5-dihydro-1H-pyridazine-3-carboxamide
CID 110792592
2-(4-methoxy-3-propan-2-ylphenyl)-N-methyl-2-oxoacetamide
CID 82116578
2-chloro-N-(3-methoxy-4-propan-2-ylphenyl)acetamide
CID 166414805
4-(4-methoxy-3-propan-2-ylanilino)butanoic acid
CID 115218421
methyl 2-(4-chloro-3-fluoroanilino)-2-oxoacetate
CID 22934794

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-methoxy-3-propan-2-ylanilino)-2-oxoacetate?
The IUPAC name of methyl 2-(4-methoxy-3-propan-2-ylanilino)-2-oxoacetate (CID 115142148) is methyl 2-(4-methoxy-3-propan-2-ylanilino)-2-oxoacetate.
What is the SMILES notation for methyl 2-(4-methoxy-3-propan-2-ylanilino)-2-oxoacetate?
The canonical SMILES for methyl 2-(4-methoxy-3-propan-2-ylanilino)-2-oxoacetate is COC(=O)C(=O)Nc1ccc(OC)c(C(C)C)c1.
What is the InChIKey of methyl 2-(4-methoxy-3-propan-2-ylanilino)-2-oxoacetate?
The InChIKey is OMKUTQUZNXHVLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-8(2)10-7-9(5-6-11(10)17-3)14-12(15)13(16)18-4/h5-8H,1-4H3,(H,14,15).
What are the key properties of methyl 2-(4-methoxy-3-propan-2-ylanilino)-2-oxoacetate?
methyl 2-(4-methoxy-3-propan-2-ylanilino)-2-oxoacetate has a molecular weight of 251.28 g/mol, XLogP of 1.93, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-methoxy-3-propan-2-ylanilino)-2-oxoacetate is sourced from PubChem (CID 115142148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).