methyl 3-[(2-methylpropan-2-yl)oxycarbonylimino]-4-(2,4,5-trifluorophenyl)butanoate

C16H18F3NO4 — CID 91104447

IUPACmethyl 3-[(2-methylpropan-2-yl)oxycarbonylimino]-4-(2,4,5-trifluorophenyl)butanoate
SMILESCOC(=O)CC(Cc1cc(F)c(F)cc1F)=NC(=O)OC(C)(C)C
InChIInChI=1S/C16H18F3NO4/c1-16(2,3)24-15(22)20-10(7-14(21)23-4)5-9-6-12(18)13(19)8-11(9)17/h6,8H,5,7H2,1-4H3
InChIKeyUKGRPRUBRUGFPX-UHFFFAOYSA-N
MW345.32 g/mol
LogP3.59
Rot. Bonds4

About methyl 3-[(2-methylpropan-2-yl)oxycarbonylimino]-4-(2,4,5-trifluorophenyl)butanoate

methyl 3-[(2-methylpropan-2-yl)oxycarbonylimino]-4-(2,4,5-trifluorophenyl)butanoate (PubChem CID 91104447) has the molecular formula C16H18F3NO4 and a molecular weight of 345.32 g/mol. Its IUPAC name is methyl 3-[(2-methylpropan-2-yl)oxycarbonylimino]-4-(2,4,5-trifluorophenyl)butanoate.

Molecular Properties

Compound Namemethyl 3-[(2-methylpropan-2-yl)oxycarbonylimino]-4-(2,4,5-trifluorophenyl)butanoate
PubChem CID91104447
Molecular FormulaC16H18F3NO4
Molecular Weight345.32 g/mol
Exact Mass345.12
IUPAC Namemethyl 3-[(2-methylpropan-2-yl)oxycarbonylimino]-4-(2,4,5-trifluorophenyl)butanoate
SMILESCOC(=O)CC(Cc1cc(F)c(F)cc1F)=NC(=O)OC(C)(C)C
InChIInChI=1S/C16H18F3NO4/c1-16(2,3)24-15(22)20-10(7-14(21)23-4)5-9-6-12(18)13(19)8-11(9)17/h6,8H,5,7H2,1-4H3
InChIKeyUKGRPRUBRUGFPX-UHFFFAOYSA-N
XLogP3.59
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.32
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze methyl 3-[(2-methylpropan-2-yl)oxycarbonylimino]-4-(2,4,5-trifluorophenyl)butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2-methylpropan-2-yl)oxycarbonylimino]-4-(2,4,5-trifluorophenyl)butanoate?
The IUPAC name of methyl 3-[(2-methylpropan-2-yl)oxycarbonylimino]-4-(2,4,5-trifluorophenyl)butanoate (CID 91104447) is methyl 3-[(2-methylpropan-2-yl)oxycarbonylimino]-4-(2,4,5-trifluorophenyl)butanoate.
What is the SMILES notation for methyl 3-[(2-methylpropan-2-yl)oxycarbonylimino]-4-(2,4,5-trifluorophenyl)butanoate?
The canonical SMILES for methyl 3-[(2-methylpropan-2-yl)oxycarbonylimino]-4-(2,4,5-trifluorophenyl)butanoate is COC(=O)CC(Cc1cc(F)c(F)cc1F)=NC(=O)OC(C)(C)C.
What is the InChIKey of methyl 3-[(2-methylpropan-2-yl)oxycarbonylimino]-4-(2,4,5-trifluorophenyl)butanoate?
The InChIKey is UKGRPRUBRUGFPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3NO4/c1-16(2,3)24-15(22)20-10(7-14(21)23-4)5-9-6-12(18)13(19)8-11(9)17/h6,8H,5,7H2,1-4H3.
What are the key properties of methyl 3-[(2-methylpropan-2-yl)oxycarbonylimino]-4-(2,4,5-trifluorophenyl)butanoate?
methyl 3-[(2-methylpropan-2-yl)oxycarbonylimino]-4-(2,4,5-trifluorophenyl)butanoate has a molecular weight of 345.32 g/mol, XLogP of 3.59, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2-methylpropan-2-yl)oxycarbonylimino]-4-(2,4,5-trifluorophenyl)butanoate is sourced from PubChem (CID 91104447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).