1-O-methyl 3-O-(2,2,2-trifluoroethyl) 2-[(4-methylphenyl)carbamoyl]propanedioate

C14H14F3NO5 — CID 10871324

IUPAC1-O-methyl 3-O-(2,2,2-trifluoroethyl) 2-[(4-methylphenyl)carbamoyl]propanedioate
SMILESCOC(=O)C(C(=O)Nc1ccc(C)cc1)C(=O)OCC(F)(F)F
InChIInChI=1S/C14H14F3NO5/c1-8-3-5-9(6-4-8)18-11(19)10(12(20)22-2)13(21)23-7-14(15,16)17/h3-6,10H,7H2,1-2H3,(H,18,19)
InChIKeyXIPDGEBQYGBKOL-UHFFFAOYSA-N
MW333.26 g/mol
LogP1.83
Rot. Bonds5

About 1-O-methyl 3-O-(2,2,2-trifluoroethyl) 2-[(4-methylphenyl)carbamoyl]propanedioate

1-O-methyl 3-O-(2,2,2-trifluoroethyl) 2-[(4-methylphenyl)carbamoyl]propanedioate (PubChem CID 10871324) has the molecular formula C14H14F3NO5 and a molecular weight of 333.26 g/mol. Its IUPAC name is 1-O-methyl 3-O-(2,2,2-trifluoroethyl) 2-[(4-methylphenyl)carbamoyl]propanedioate.

Molecular Properties

Compound Name1-O-methyl 3-O-(2,2,2-trifluoroethyl) 2-[(4-methylphenyl)carbamoyl]propanedioate
PubChem CID10871324
Molecular FormulaC14H14F3NO5
Molecular Weight333.26 g/mol
Exact Mass333.08
IUPAC Name1-O-methyl 3-O-(2,2,2-trifluoroethyl) 2-[(4-methylphenyl)carbamoyl]propanedioate
SMILESCOC(=O)C(C(=O)Nc1ccc(C)cc1)C(=O)OCC(F)(F)F
InChIInChI=1S/C14H14F3NO5/c1-8-3-5-9(6-4-8)18-11(19)10(12(20)22-2)13(21)23-7-14(15,16)17/h3-6,10H,7H2,1-2H3,(H,18,19)
InChIKeyXIPDGEBQYGBKOL-UHFFFAOYSA-N
XLogP1.83
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.26
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

diethyl 2-[(4-methylphenyl)carbamoyl]propanedioate
CID 135030041
2,2,2-trifluoroethyl 2-methylprop-2-enoate;1,4-xylene
CID 67852922
2,2,2-trifluoroethyl 2-(4-methylphenoxy)propanoate
CID 146526270
[(2R,3S,4S)-2,3,4-triacetyloxy-5-(4-methylanilino)-5-oxopentyl] acetate
CID 7272458
4-[2-(2,2,2-trifluoroethoxy)propanoylamino]benzamide
CID 42960594
N-[4-(aminomethyl)phenyl]-2-(2,2,2-trifluoroethoxy)propanamide
CID 16789668
butane;methyl N-(4-methylphenyl)carbamate
CID 155739087
2-(ethylamino)-N-(4-methylphenyl)propanamide
CID 3808367
bis(2,2,2-trifluoroethyl) 2-[(N,4-dimethylanilino)-methoxymethylidene]propanedioate
CID 10993676
methyl 3-oxo-2-(phenylcarbamoyl)pentanoate
CID 10705741
methyl (2S)-2-[[3-ethyl-1-(4-methylanilino)-1-oxopentan-2-yl]amino]-3-methylbutanoate
CID 101353213
2,2,2-trifluoroethyl N-(4-chlorophenyl)carbamate
CID 9106578

Frequently Asked Questions

What is the IUPAC name of 1-O-methyl 3-O-(2,2,2-trifluoroethyl) 2-[(4-methylphenyl)carbamoyl]propanedioate?
The IUPAC name of 1-O-methyl 3-O-(2,2,2-trifluoroethyl) 2-[(4-methylphenyl)carbamoyl]propanedioate (CID 10871324) is 1-O-methyl 3-O-(2,2,2-trifluoroethyl) 2-[(4-methylphenyl)carbamoyl]propanedioate.
What is the SMILES notation for 1-O-methyl 3-O-(2,2,2-trifluoroethyl) 2-[(4-methylphenyl)carbamoyl]propanedioate?
The canonical SMILES for 1-O-methyl 3-O-(2,2,2-trifluoroethyl) 2-[(4-methylphenyl)carbamoyl]propanedioate is COC(=O)C(C(=O)Nc1ccc(C)cc1)C(=O)OCC(F)(F)F.
What is the InChIKey of 1-O-methyl 3-O-(2,2,2-trifluoroethyl) 2-[(4-methylphenyl)carbamoyl]propanedioate?
The InChIKey is XIPDGEBQYGBKOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3NO5/c1-8-3-5-9(6-4-8)18-11(19)10(12(20)22-2)13(21)23-7-14(15,16)17/h3-6,10H,7H2,1-2H3,(H,18,19).
What are the key properties of 1-O-methyl 3-O-(2,2,2-trifluoroethyl) 2-[(4-methylphenyl)carbamoyl]propanedioate?
1-O-methyl 3-O-(2,2,2-trifluoroethyl) 2-[(4-methylphenyl)carbamoyl]propanedioate has a molecular weight of 333.26 g/mol, XLogP of 1.83, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-methyl 3-O-(2,2,2-trifluoroethyl) 2-[(4-methylphenyl)carbamoyl]propanedioate is sourced from PubChem (CID 10871324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).