trans-[2-oxo-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]ethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate

C15H15F3N2O4 — CID 11915717

IUPACtrans-[2-oxo-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]ethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate
SMILESC[C@H]1C[C@@H]1C(=O)OCC(=O)NCC(=O)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C15H15F3N2O4/c1-7-4-8(7)15(23)24-6-12(22)19-5-11(21)20-10-3-2-9(16)13(17)14(10)18/h2-3,7-8H,4-6H2,1H3,(H,19,22)(H,20,21)/t7-,8-/m0/s1
InChIKeyWTGMHRDPGKIRLK-YUMQZZPRSA-N
MW344.29 g/mol
LogP1.36
Rot. Bonds6

About trans-[2-oxo-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]ethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate

trans-[2-oxo-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]ethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate (PubChem CID 11915717) has the molecular formula C15H15F3N2O4 and a molecular weight of 344.29 g/mol. Its IUPAC name is trans-[2-oxo-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]ethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-[2-oxo-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]ethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate
PubChem CID11915717
Molecular FormulaC15H15F3N2O4
Molecular Weight344.29 g/mol
Exact Mass344.10
IUPAC Nametrans-[2-oxo-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]ethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate
SMILESC[C@H]1C[C@@H]1C(=O)OCC(=O)NCC(=O)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C15H15F3N2O4/c1-7-4-8(7)15(23)24-6-12(22)19-5-11(21)20-10-3-2-9(16)13(17)14(10)18/h2-3,7-8H,4-6H2,1H3,(H,19,22)(H,20,21)/t7-,8-/m0/s1
InChIKeyWTGMHRDPGKIRLK-YUMQZZPRSA-N
XLogP1.36
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.29
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

cis-[2-[[2-(2,3-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl] (1S,2R)-2-methylcyclopropane-1-carboxylate
CID 7778232
trans-[2-[[2-(2-ethylanilino)-2-oxoethyl]amino]-2-oxoethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate
CID 9230482
trans-[2-[[2-(2-bromoanilino)-2-oxoethyl]amino]-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate
CID 9230463
[2-(2,4-difluoroanilino)-2-oxoethyl] 2-methylcyclopropane-1-carboxylate
CID 3691417
[2-oxo-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]ethyl] 4-ethylbenzoate
CID 7364824
trans-[2-(2-fluoroanilino)-2-oxoethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate
CID 2356465
[2-oxo-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]ethyl] 3-methylthiophene-2-carboxylate
CID 7837722
trans-[2-[(4-fluoro-3-methylphenyl)methylamino]-2-oxoethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate
CID 30609815
cis-[2-[(4-fluoro-3-methylphenyl)methylamino]-2-oxoethyl] (1S,2R)-2-methylcyclopropane-1-carboxylate
CID 30609812
[2-oxo-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]ethyl] 2-hydroxy-3-methylbenzoate
CID 7416448
methyl 1-[2-oxo-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]ethyl]piperidin-1-ium-4-carboxylate
CID 8741883
2-(cyclopropylamino)-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]acetamide
CID 9461038

Frequently Asked Questions

What is the IUPAC name of trans-[2-oxo-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]ethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate?
The IUPAC name of trans-[2-oxo-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]ethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate (CID 11915717) is trans-[2-oxo-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]ethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate.
What is the SMILES notation for trans-[2-oxo-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]ethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate?
The canonical SMILES for trans-[2-oxo-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]ethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate is C[C@H]1C[C@@H]1C(=O)OCC(=O)NCC(=O)Nc1ccc(F)c(F)c1F.
What is the InChIKey of trans-[2-oxo-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]ethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate?
The InChIKey is WTGMHRDPGKIRLK-YUMQZZPRSA-N. The full InChI is InChI=1S/C15H15F3N2O4/c1-7-4-8(7)15(23)24-6-12(22)19-5-11(21)20-10-3-2-9(16)13(17)14(10)18/h2-3,7-8H,4-6H2,1H3,(H,19,22)(H,20,21)/t7-,8-/m0/s1.
What are the key properties of trans-[2-oxo-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]ethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate?
trans-[2-oxo-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]ethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate has a molecular weight of 344.29 g/mol, XLogP of 1.36, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-[2-oxo-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]ethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate is sourced from PubChem (CID 11915717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).