ethyl 2-[[2-(tert-butylamino)acetyl]-(1,2,2-trifluoroethyl)amino]acetate

C12H21F3N2O3 — CID 134229631

IUPACethyl 2-[[2-(tert-butylamino)acetyl]-(1,2,2-trifluoroethyl)amino]acetate
SMILESCCOC(=O)CN(C(=O)CNC(C)(C)C)C(F)C(F)F
InChIInChI=1S/C12H21F3N2O3/c1-5-20-9(19)7-17(11(15)10(13)14)8(18)6-16-12(2,3)4/h10-11,16H,5-7H2,1-4H3
InChIKeyNBPSGRTYWONBPB-UHFFFAOYSA-N
MW298.31 g/mol
LogP1.33
Rot. Bonds7

About ethyl 2-[[2-(tert-butylamino)acetyl]-(1,2,2-trifluoroethyl)amino]acetate

ethyl 2-[[2-(tert-butylamino)acetyl]-(1,2,2-trifluoroethyl)amino]acetate (PubChem CID 134229631) has the molecular formula C12H21F3N2O3 and a molecular weight of 298.31 g/mol. Its IUPAC name is ethyl 2-[[2-(tert-butylamino)acetyl]-(1,2,2-trifluoroethyl)amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[2-(tert-butylamino)acetyl]-(1,2,2-trifluoroethyl)amino]acetate
PubChem CID134229631
Molecular FormulaC12H21F3N2O3
Molecular Weight298.31 g/mol
Exact Mass298.15
IUPAC Nameethyl 2-[[2-(tert-butylamino)acetyl]-(1,2,2-trifluoroethyl)amino]acetate
SMILESCCOC(=O)CN(C(=O)CNC(C)(C)C)C(F)C(F)F
InChIInChI=1S/C12H21F3N2O3/c1-5-20-9(19)7-17(11(15)10(13)14)8(18)6-16-12(2,3)4/h10-11,16H,5-7H2,1-4H3
InChIKeyNBPSGRTYWONBPB-UHFFFAOYSA-N
XLogP1.33
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.31
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(tert-butylamino)acetyl]-(1,2,2-trifluoroethyl)amino]acetate?
The IUPAC name of ethyl 2-[[2-(tert-butylamino)acetyl]-(1,2,2-trifluoroethyl)amino]acetate (CID 134229631) is ethyl 2-[[2-(tert-butylamino)acetyl]-(1,2,2-trifluoroethyl)amino]acetate.
What is the SMILES notation for ethyl 2-[[2-(tert-butylamino)acetyl]-(1,2,2-trifluoroethyl)amino]acetate?
The canonical SMILES for ethyl 2-[[2-(tert-butylamino)acetyl]-(1,2,2-trifluoroethyl)amino]acetate is CCOC(=O)CN(C(=O)CNC(C)(C)C)C(F)C(F)F.
What is the InChIKey of ethyl 2-[[2-(tert-butylamino)acetyl]-(1,2,2-trifluoroethyl)amino]acetate?
The InChIKey is NBPSGRTYWONBPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F3N2O3/c1-5-20-9(19)7-17(11(15)10(13)14)8(18)6-16-12(2,3)4/h10-11,16H,5-7H2,1-4H3.
What are the key properties of ethyl 2-[[2-(tert-butylamino)acetyl]-(1,2,2-trifluoroethyl)amino]acetate?
ethyl 2-[[2-(tert-butylamino)acetyl]-(1,2,2-trifluoroethyl)amino]acetate has a molecular weight of 298.31 g/mol, XLogP of 1.33, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(tert-butylamino)acetyl]-(1,2,2-trifluoroethyl)amino]acetate is sourced from PubChem (CID 134229631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).