[(2S)-1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] 1,3-benzodioxole-5-carboxylate

C19H15F3N2O6 — CID 2672177

IUPAC[(2S)-1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] 1,3-benzodioxole-5-carboxylate
SMILESC[C@H](OC(=O)c1ccc2c(c1)OCO2)C(=O)NCC(=O)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C19H15F3N2O6/c1-9(30-19(27)10-2-5-13-14(6-10)29-8-28-13)18(26)23-7-15(25)24-12-4-3-11(20)16(21)17(12)22/h2-6,9H,7-8H2,1H3,(H,23,26)(H,24,25)/t9-/m0/s1
InChIKeyJOMOCRCMTAIBQO-VIFPVBQESA-N
MW424.33 g/mol
LogP2.13
Rot. Bonds6

About [(2S)-1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] 1,3-benzodioxole-5-carboxylate

[(2S)-1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] 1,3-benzodioxole-5-carboxylate (PubChem CID 2672177) has the molecular formula C19H15F3N2O6 and a molecular weight of 424.33 g/mol. Its IUPAC name is [(2S)-1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] 1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] 1,3-benzodioxole-5-carboxylate
PubChem CID2672177
Molecular FormulaC19H15F3N2O6
Molecular Weight424.33 g/mol
Exact Mass424.09
IUPAC Name[(2S)-1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] 1,3-benzodioxole-5-carboxylate
SMILESC[C@H](OC(=O)c1ccc2c(c1)OCO2)C(=O)NCC(=O)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C19H15F3N2O6/c1-9(30-19(27)10-2-5-13-14(6-10)29-8-28-13)18(26)23-7-15(25)24-12-4-3-11(20)16(21)17(12)22/h2-6,9H,7-8H2,1H3,(H,23,26)(H,24,25)/t9-/m0/s1
InChIKeyJOMOCRCMTAIBQO-VIFPVBQESA-N
XLogP2.13
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.33
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

[1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 42984656
[1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] 2,4-dimethylbenzoate
CID 6915116
[1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] 3-ethoxy-4-propoxybenzoate
CID 42981521
[1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] 4-[methyl(prop-2-enoyl)amino]benzoate
CID 166413628
[1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] 2-bromo-5-fluorobenzoate
CID 46611062
[(2S)-1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 1,3-benzodioxole-5-carboxylate
CID 8012575
[1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] 2-fluoro-4-methoxybenzoate
CID 55378824
N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-N-propyl-1,3-benzodioxole-5-carboxamide
CID 27773087
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 1,3-benzodioxole-5-carboxylate
CID 2556565
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 1,3-benzodioxole-5-carboxylate
CID 8012015
(E)-3-(1,3-benzodioxol-5-yl)-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]prop-2-enamide
CID 51146117
[1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] 2-[(5-methylthiophene-2-carbonyl)amino]acetate
CID 55315455

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] 1,3-benzodioxole-5-carboxylate?
The IUPAC name of [(2S)-1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] 1,3-benzodioxole-5-carboxylate (CID 2672177) is [(2S)-1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] 1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for [(2S)-1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] 1,3-benzodioxole-5-carboxylate?
The canonical SMILES for [(2S)-1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] 1,3-benzodioxole-5-carboxylate is C[C@H](OC(=O)c1ccc2c(c1)OCO2)C(=O)NCC(=O)Nc1ccc(F)c(F)c1F.
What is the InChIKey of [(2S)-1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] 1,3-benzodioxole-5-carboxylate?
The InChIKey is JOMOCRCMTAIBQO-VIFPVBQESA-N. The full InChI is InChI=1S/C19H15F3N2O6/c1-9(30-19(27)10-2-5-13-14(6-10)29-8-28-13)18(26)23-7-15(25)24-12-4-3-11(20)16(21)17(12)22/h2-6,9H,7-8H2,1H3,(H,23,26)(H,24,25)/t9-/m0/s1.
What are the key properties of [(2S)-1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] 1,3-benzodioxole-5-carboxylate?
[(2S)-1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] 1,3-benzodioxole-5-carboxylate has a molecular weight of 424.33 g/mol, XLogP of 2.13, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] 1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 2672177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).