tert-butyl N-[2-[[3-(2,5-dioxopyrrol-1-yl)-4,4,4-trifluorobutanoyl]amino]ethyl]carbamate

C15H20F3N3O5 — CID 118890984

IUPACtert-butyl N-[2-[[3-(2,5-dioxopyrrol-1-yl)-4,4,4-trifluorobutanoyl]amino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCNC(=O)CC(N1C(=O)C=CC1=O)C(F)(F)F
InChIInChI=1S/C15H20F3N3O5/c1-14(2,3)26-13(25)20-7-6-19-10(22)8-9(15(16,17)18)21-11(23)4-5-12(21)24/h4-5,9H,6-8H2,1-3H3,(H,19,22)(H,20,25)
InChIKeyBJTUHFLHXBEONE-UHFFFAOYSA-N
MW379.34 g/mol
LogP0.87
Rot. Bonds6

About tert-butyl N-[2-[[3-(2,5-dioxopyrrol-1-yl)-4,4,4-trifluorobutanoyl]amino]ethyl]carbamate

tert-butyl N-[2-[[3-(2,5-dioxopyrrol-1-yl)-4,4,4-trifluorobutanoyl]amino]ethyl]carbamate (PubChem CID 118890984) has the molecular formula C15H20F3N3O5 and a molecular weight of 379.34 g/mol. Its IUPAC name is tert-butyl N-[2-[[3-(2,5-dioxopyrrol-1-yl)-4,4,4-trifluorobutanoyl]amino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[3-(2,5-dioxopyrrol-1-yl)-4,4,4-trifluorobutanoyl]amino]ethyl]carbamate
PubChem CID118890984
Molecular FormulaC15H20F3N3O5
Molecular Weight379.34 g/mol
Exact Mass379.14
IUPAC Nametert-butyl N-[2-[[3-(2,5-dioxopyrrol-1-yl)-4,4,4-trifluorobutanoyl]amino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCNC(=O)CC(N1C(=O)C=CC1=O)C(F)(F)F
InChIInChI=1S/C15H20F3N3O5/c1-14(2,3)26-13(25)20-7-6-19-10(22)8-9(15(16,17)18)21-11(23)4-5-12(21)24/h4-5,9H,6-8H2,1-3H3,(H,19,22)(H,20,25)
InChIKeyBJTUHFLHXBEONE-UHFFFAOYSA-N
XLogP0.87
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.34
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[3-(2,5-dioxopyrrol-1-yl)-4,4,4-trifluorobutanoyl]amino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[3-(2,5-dioxopyrrol-1-yl)-4,4,4-trifluorobutanoyl]amino]ethyl]carbamate (CID 118890984) is tert-butyl N-[2-[[3-(2,5-dioxopyrrol-1-yl)-4,4,4-trifluorobutanoyl]amino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[3-(2,5-dioxopyrrol-1-yl)-4,4,4-trifluorobutanoyl]amino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[3-(2,5-dioxopyrrol-1-yl)-4,4,4-trifluorobutanoyl]amino]ethyl]carbamate is CC(C)(C)OC(=O)NCCNC(=O)CC(N1C(=O)C=CC1=O)C(F)(F)F.
What is the InChIKey of tert-butyl N-[2-[[3-(2,5-dioxopyrrol-1-yl)-4,4,4-trifluorobutanoyl]amino]ethyl]carbamate?
The InChIKey is BJTUHFLHXBEONE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F3N3O5/c1-14(2,3)26-13(25)20-7-6-19-10(22)8-9(15(16,17)18)21-11(23)4-5-12(21)24/h4-5,9H,6-8H2,1-3H3,(H,19,22)(H,20,25).
What are the key properties of tert-butyl N-[2-[[3-(2,5-dioxopyrrol-1-yl)-4,4,4-trifluorobutanoyl]amino]ethyl]carbamate?
tert-butyl N-[2-[[3-(2,5-dioxopyrrol-1-yl)-4,4,4-trifluorobutanoyl]amino]ethyl]carbamate has a molecular weight of 379.34 g/mol, XLogP of 0.87, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[3-(2,5-dioxopyrrol-1-yl)-4,4,4-trifluorobutanoyl]amino]ethyl]carbamate is sourced from PubChem (CID 118890984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).