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

C14H19NO4 — CID 115174107

IUPACmethyl 3-(4-methoxy-3-propan-2-ylanilino)-3-oxopropanoate
SMILESCOC(=O)CC(=O)Nc1ccc(OC)c(C(C)C)c1
InChIInChI=1S/C14H19NO4/c1-9(2)11-7-10(5-6-12(11)18-3)15-13(16)8-14(17)19-4/h5-7,9H,8H2,1-4H3,(H,15,16)
InChIKeyPGVSPSYFDAWHMR-UHFFFAOYSA-N
MW265.31 g/mol
LogP2.32
Rot. Bonds5

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

methyl 3-(4-methoxy-3-propan-2-ylanilino)-3-oxopropanoate (PubChem CID 115174107) has the molecular formula C14H19NO4 and a molecular weight of 265.31 g/mol. Its IUPAC name is methyl 3-(4-methoxy-3-propan-2-ylanilino)-3-oxopropanoate.

Molecular Properties

Compound Namemethyl 3-(4-methoxy-3-propan-2-ylanilino)-3-oxopropanoate
PubChem CID115174107
Molecular FormulaC14H19NO4
Molecular Weight265.31 g/mol
Exact Mass265.13
IUPAC Namemethyl 3-(4-methoxy-3-propan-2-ylanilino)-3-oxopropanoate
SMILESCOC(=O)CC(=O)Nc1ccc(OC)c(C(C)C)c1
InChIInChI=1S/C14H19NO4/c1-9(2)11-7-10(5-6-12(11)18-3)15-13(16)8-14(17)19-4/h5-7,9H,8H2,1-4H3,(H,15,16)
InChIKeyPGVSPSYFDAWHMR-UHFFFAOYSA-N
XLogP2.32
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-methoxy-3-propan-2-ylphenyl)carbamothioic S-acid
CID 115169665
3-cyano-N-(4-methoxy-3-propan-2-ylphenyl)propanamide
CID 115173483
methyl 2-(4-methoxy-3-propan-2-ylanilino)-2-oxoacetate
CID 115142148
2-chloro-N-(3-methoxy-4-propan-2-ylphenyl)acetamide
CID 166414805
ethyl 2-(4-methoxy-3-propan-2-ylanilino)-2-oxoacetate
CID 115141811
N,N'-bis(3,4-dimethoxyphenyl)propanediamide
CID 21232287
4-[[2-(4-methoxy-3-propan-2-ylphenyl)acetyl]amino]benzamide
CID 110767597
N-(4-methoxy-3-propan-2-ylphenyl)furan-2-carboxamide
CID 110776754
methyl 2-[(4-methoxy-3-propan-2-ylphenyl)methylamino]acetate
CID 115232859
N-(3-chloro-4-methoxyphenyl)-2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]acetamide
CID 9306824
4-(4-methoxy-3-propan-2-ylanilino)butanoic acid
CID 115218421
(4-methoxy-3-propan-2-ylphenyl)methyl 2-aminopropanoate
CID 112510480

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-methoxy-3-propan-2-ylanilino)-3-oxopropanoate?
The IUPAC name of methyl 3-(4-methoxy-3-propan-2-ylanilino)-3-oxopropanoate (CID 115174107) is methyl 3-(4-methoxy-3-propan-2-ylanilino)-3-oxopropanoate.
What is the SMILES notation for methyl 3-(4-methoxy-3-propan-2-ylanilino)-3-oxopropanoate?
The canonical SMILES for methyl 3-(4-methoxy-3-propan-2-ylanilino)-3-oxopropanoate is COC(=O)CC(=O)Nc1ccc(OC)c(C(C)C)c1.
What is the InChIKey of methyl 3-(4-methoxy-3-propan-2-ylanilino)-3-oxopropanoate?
The InChIKey is PGVSPSYFDAWHMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4/c1-9(2)11-7-10(5-6-12(11)18-3)15-13(16)8-14(17)19-4/h5-7,9H,8H2,1-4H3,(H,15,16).
What are the key properties of methyl 3-(4-methoxy-3-propan-2-ylanilino)-3-oxopropanoate?
methyl 3-(4-methoxy-3-propan-2-ylanilino)-3-oxopropanoate has a molecular weight of 265.31 g/mol, XLogP of 2.32, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-methoxy-3-propan-2-ylanilino)-3-oxopropanoate is sourced from PubChem (CID 115174107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).