tert-butyl N-[2-[2-[3-[(2,2,2-trifluoroacetyl)amino]propanoylamino]ethoxy]ethyl]carbamate

C14H24F3N3O5 — CID 156530864

IUPACtert-butyl N-[2-[2-[3-[(2,2,2-trifluoroacetyl)amino]propanoylamino]ethoxy]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCOCCNC(=O)CCNC(=O)C(F)(F)F
InChIInChI=1S/C14H24F3N3O5/c1-13(2,3)25-12(23)20-7-9-24-8-6-18-10(21)4-5-19-11(22)14(15,16)17/h4-9H2,1-3H3,(H,18,21)(H,19,22)(H,20,23)
InChIKeyVGEYPVDHBRTEBF-UHFFFAOYSA-N
MW371.36 g/mol
LogP0.71
Rot. Bonds9

About tert-butyl N-[2-[2-[3-[(2,2,2-trifluoroacetyl)amino]propanoylamino]ethoxy]ethyl]carbamate

tert-butyl N-[2-[2-[3-[(2,2,2-trifluoroacetyl)amino]propanoylamino]ethoxy]ethyl]carbamate (PubChem CID 156530864) has the molecular formula C14H24F3N3O5 and a molecular weight of 371.36 g/mol. Its IUPAC name is tert-butyl N-[2-[2-[3-[(2,2,2-trifluoroacetyl)amino]propanoylamino]ethoxy]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[2-[3-[(2,2,2-trifluoroacetyl)amino]propanoylamino]ethoxy]ethyl]carbamate
PubChem CID156530864
Molecular FormulaC14H24F3N3O5
Molecular Weight371.36 g/mol
Exact Mass371.17
IUPAC Nametert-butyl N-[2-[2-[3-[(2,2,2-trifluoroacetyl)amino]propanoylamino]ethoxy]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCOCCNC(=O)CCNC(=O)C(F)(F)F
InChIInChI=1S/C14H24F3N3O5/c1-13(2,3)25-12(23)20-7-9-24-8-6-18-10(21)4-5-19-11(22)14(15,16)17/h4-9H2,1-3H3,(H,18,21)(H,19,22)(H,20,23)
InChIKeyVGEYPVDHBRTEBF-UHFFFAOYSA-N
XLogP0.71
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.36
LogP ≤ 50.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-[3-[(2,2,2-trifluoroacetyl)amino]propanoylamino]ethoxy]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[2-[3-[(2,2,2-trifluoroacetyl)amino]propanoylamino]ethoxy]ethyl]carbamate (CID 156530864) is tert-butyl N-[2-[2-[3-[(2,2,2-trifluoroacetyl)amino]propanoylamino]ethoxy]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[2-[3-[(2,2,2-trifluoroacetyl)amino]propanoylamino]ethoxy]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[2-[3-[(2,2,2-trifluoroacetyl)amino]propanoylamino]ethoxy]ethyl]carbamate is CC(C)(C)OC(=O)NCCOCCNC(=O)CCNC(=O)C(F)(F)F.
What is the InChIKey of tert-butyl N-[2-[2-[3-[(2,2,2-trifluoroacetyl)amino]propanoylamino]ethoxy]ethyl]carbamate?
The InChIKey is VGEYPVDHBRTEBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24F3N3O5/c1-13(2,3)25-12(23)20-7-9-24-8-6-18-10(21)4-5-19-11(22)14(15,16)17/h4-9H2,1-3H3,(H,18,21)(H,19,22)(H,20,23).
What are the key properties of tert-butyl N-[2-[2-[3-[(2,2,2-trifluoroacetyl)amino]propanoylamino]ethoxy]ethyl]carbamate?
tert-butyl N-[2-[2-[3-[(2,2,2-trifluoroacetyl)amino]propanoylamino]ethoxy]ethyl]carbamate has a molecular weight of 371.36 g/mol, XLogP of 0.71, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[2-[3-[(2,2,2-trifluoroacetyl)amino]propanoylamino]ethoxy]ethyl]carbamate is sourced from PubChem (CID 156530864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).