tert-butyl 3-(2,2,2-trifluoroethoxyamino)propanoate

C9H16F3NO3 — CID 103261661

IUPACtert-butyl 3-(2,2,2-trifluoroethoxyamino)propanoate
SMILESCC(C)(C)OC(=O)CCNOCC(F)(F)F
InChIInChI=1S/C9H16F3NO3/c1-8(2,3)16-7(14)4-5-13-15-6-9(10,11)12/h13H,4-6H2,1-3H3
InChIKeyBLKBUYPICCIEGE-UHFFFAOYSA-N
MW243.22 g/mol
LogP1.80
Rot. Bonds5

About tert-butyl 3-(2,2,2-trifluoroethoxyamino)propanoate

tert-butyl 3-(2,2,2-trifluoroethoxyamino)propanoate (PubChem CID 103261661) has the molecular formula C9H16F3NO3 and a molecular weight of 243.22 g/mol. Its IUPAC name is tert-butyl 3-(2,2,2-trifluoroethoxyamino)propanoate.

Molecular Properties

Compound Nametert-butyl 3-(2,2,2-trifluoroethoxyamino)propanoate
PubChem CID103261661
Molecular FormulaC9H16F3NO3
Molecular Weight243.22 g/mol
Exact Mass243.11
IUPAC Nametert-butyl 3-(2,2,2-trifluoroethoxyamino)propanoate
SMILESCC(C)(C)OC(=O)CCNOCC(F)(F)F
InChIInChI=1S/C9H16F3NO3/c1-8(2,3)16-7(14)4-5-13-15-6-9(10,11)12/h13H,4-6H2,1-3H3
InChIKeyBLKBUYPICCIEGE-UHFFFAOYSA-N
XLogP1.80
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.22
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(2,2,2-trifluoroethoxyamino)propanoate?
The IUPAC name of tert-butyl 3-(2,2,2-trifluoroethoxyamino)propanoate (CID 103261661) is tert-butyl 3-(2,2,2-trifluoroethoxyamino)propanoate.
What is the SMILES notation for tert-butyl 3-(2,2,2-trifluoroethoxyamino)propanoate?
The canonical SMILES for tert-butyl 3-(2,2,2-trifluoroethoxyamino)propanoate is CC(C)(C)OC(=O)CCNOCC(F)(F)F.
What is the InChIKey of tert-butyl 3-(2,2,2-trifluoroethoxyamino)propanoate?
The InChIKey is BLKBUYPICCIEGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F3NO3/c1-8(2,3)16-7(14)4-5-13-15-6-9(10,11)12/h13H,4-6H2,1-3H3.
What are the key properties of tert-butyl 3-(2,2,2-trifluoroethoxyamino)propanoate?
tert-butyl 3-(2,2,2-trifluoroethoxyamino)propanoate has a molecular weight of 243.22 g/mol, XLogP of 1.80, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(2,2,2-trifluoroethoxyamino)propanoate is sourced from PubChem (CID 103261661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).