[(2,2,2-trifluoroacetyl)amino]methyl pyrrolidine-1-carboxylate

C8H11F3N2O3 — CID 142798534

IUPAC[(2,2,2-trifluoroacetyl)amino]methyl pyrrolidine-1-carboxylate
SMILESO=C(OCNC(=O)C(F)(F)F)N1CCCC1
InChIInChI=1S/C8H11F3N2O3/c9-8(10,11)6(14)12-5-16-7(15)13-3-1-2-4-13/h1-5H2,(H,12,14)
InChIKeyMCODZUDIZIFPOV-UHFFFAOYSA-N
MW240.18 g/mol
LogP0.85
Rot. Bonds2

About [(2,2,2-trifluoroacetyl)amino]methyl pyrrolidine-1-carboxylate

[(2,2,2-trifluoroacetyl)amino]methyl pyrrolidine-1-carboxylate (PubChem CID 142798534) has the molecular formula C8H11F3N2O3 and a molecular weight of 240.18 g/mol. Its IUPAC name is [(2,2,2-trifluoroacetyl)amino]methyl pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name[(2,2,2-trifluoroacetyl)amino]methyl pyrrolidine-1-carboxylate
PubChem CID142798534
Molecular FormulaC8H11F3N2O3
Molecular Weight240.18 g/mol
Exact Mass240.07
IUPAC Name[(2,2,2-trifluoroacetyl)amino]methyl pyrrolidine-1-carboxylate
SMILESO=C(OCNC(=O)C(F)(F)F)N1CCCC1
InChIInChI=1S/C8H11F3N2O3/c9-8(10,11)6(14)12-5-16-7(15)13-3-1-2-4-13/h1-5H2,(H,12,14)
InChIKeyMCODZUDIZIFPOV-UHFFFAOYSA-N
XLogP0.85
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.18
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2,2,2-trifluoroacetyl)amino]methyl pyrrolidine-1-carboxylate?
The IUPAC name of [(2,2,2-trifluoroacetyl)amino]methyl pyrrolidine-1-carboxylate (CID 142798534) is [(2,2,2-trifluoroacetyl)amino]methyl pyrrolidine-1-carboxylate.
What is the SMILES notation for [(2,2,2-trifluoroacetyl)amino]methyl pyrrolidine-1-carboxylate?
The canonical SMILES for [(2,2,2-trifluoroacetyl)amino]methyl pyrrolidine-1-carboxylate is O=C(OCNC(=O)C(F)(F)F)N1CCCC1.
What is the InChIKey of [(2,2,2-trifluoroacetyl)amino]methyl pyrrolidine-1-carboxylate?
The InChIKey is MCODZUDIZIFPOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3N2O3/c9-8(10,11)6(14)12-5-16-7(15)13-3-1-2-4-13/h1-5H2,(H,12,14).
What are the key properties of [(2,2,2-trifluoroacetyl)amino]methyl pyrrolidine-1-carboxylate?
[(2,2,2-trifluoroacetyl)amino]methyl pyrrolidine-1-carboxylate has a molecular weight of 240.18 g/mol, XLogP of 0.85, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2,2,2-trifluoroacetyl)amino]methyl pyrrolidine-1-carboxylate is sourced from PubChem (CID 142798534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).