tert-butyl (2R,5R)-5-[2,3-dioxo-3-(2,2,2-trifluoroethylamino)propyl]-2-ethynylmorpholine-4-carboxylate

C16H21F3N2O5 — CID 151119875

IUPACtert-butyl (2R,5R)-5-[2,3-dioxo-3-(2,2,2-trifluoroethylamino)propyl]-2-ethynylmorpholine-4-carboxylate
SMILESC#C[C@@H]1CN(C(=O)OC(C)(C)C)[C@H](CC(=O)C(=O)NCC(F)(F)F)CO1
InChIInChI=1S/C16H21F3N2O5/c1-5-11-7-21(14(24)26-15(2,3)4)10(8-25-11)6-12(22)13(23)20-9-16(17,18)19/h1,10-11H,6-9H2,2-4H3,(H,20,23)/t10-,11-/m1/s1
InChIKeyMRYNDEUQBYIHRQ-GHMZBOCLSA-N
MW378.35 g/mol
LogP1.26
Rot. Bonds4

About tert-butyl (2R,5R)-5-[2,3-dioxo-3-(2,2,2-trifluoroethylamino)propyl]-2-ethynylmorpholine-4-carboxylate

tert-butyl (2R,5R)-5-[2,3-dioxo-3-(2,2,2-trifluoroethylamino)propyl]-2-ethynylmorpholine-4-carboxylate (PubChem CID 151119875) has the molecular formula C16H21F3N2O5 and a molecular weight of 378.35 g/mol. Its IUPAC name is tert-butyl (2R,5R)-5-[2,3-dioxo-3-(2,2,2-trifluoroethylamino)propyl]-2-ethynylmorpholine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,5R)-5-[2,3-dioxo-3-(2,2,2-trifluoroethylamino)propyl]-2-ethynylmorpholine-4-carboxylate
PubChem CID151119875
Molecular FormulaC16H21F3N2O5
Molecular Weight378.35 g/mol
Exact Mass378.14
IUPAC Nametert-butyl (2R,5R)-5-[2,3-dioxo-3-(2,2,2-trifluoroethylamino)propyl]-2-ethynylmorpholine-4-carboxylate
SMILESC#C[C@@H]1CN(C(=O)OC(C)(C)C)[C@H](CC(=O)C(=O)NCC(F)(F)F)CO1
InChIInChI=1S/C16H21F3N2O5/c1-5-11-7-21(14(24)26-15(2,3)4)10(8-25-11)6-12(22)13(23)20-9-16(17,18)19/h1,10-11H,6-9H2,2-4H3,(H,20,23)/t10-,11-/m1/s1
InChIKeyMRYNDEUQBYIHRQ-GHMZBOCLSA-N
XLogP1.26
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.35
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl (2R,5R)-5-[2,3-dioxo-3-(2,2,2-trifluoroethylamino)propyl]-2-ethynylmorpholine-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 2-(chloromethyl)aziridine-1-carboxylate
CID 170382164
tert-butyl (3S)-3-(2,2,2-trifluoroethylcarbamoyl)pyrrolidine-1-carboxylate
CID 67294567
tert-butyl (2R,5S)-2-cyano-5-methylmorpholine-4-carboxylate
CID 155290931
tert-butyl (2S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-prop-2-ynylpyrrolidine-1-carboxylate
CID 86662907
tert-butyl 2-ethylaziridine-1-carboxylate
CID 73192323
tert-butyl (2R,5S)-5-[(4-chlorophenyl)methyl]-2-(2-fluoropropan-2-yl)morpholine-4-carboxylate
CID 155765780
tert-butyl (2S,4R)-4-hydroxy-2-(2-oxobut-3-ynyl)pyrrolidine-1-carboxylate
CID 11673273
4-[(2-methylpropan-2-yl)oxycarbonyl]-6-(trifluoromethyl)morpholine-3-carboxylic acid
CID 84731033
tert-butyl (1S,5R)-3-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 144814755
tert-butyl 2-[2-(3-amino-5-fluoro-4-pyridinyl)ethynyl]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]morpholine-4-carboxylate
CID 144871019
tert-butyl 4-fluoro-2-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate
CID 75217731
tert-butyl 2-[(oxan-2-ylmethylamino)methyl]piperidine-1-carboxylate
CID 106633797

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,5R)-5-[2,3-dioxo-3-(2,2,2-trifluoroethylamino)propyl]-2-ethynylmorpholine-4-carboxylate?
The IUPAC name of tert-butyl (2R,5R)-5-[2,3-dioxo-3-(2,2,2-trifluoroethylamino)propyl]-2-ethynylmorpholine-4-carboxylate (CID 151119875) is tert-butyl (2R,5R)-5-[2,3-dioxo-3-(2,2,2-trifluoroethylamino)propyl]-2-ethynylmorpholine-4-carboxylate.
What is the SMILES notation for tert-butyl (2R,5R)-5-[2,3-dioxo-3-(2,2,2-trifluoroethylamino)propyl]-2-ethynylmorpholine-4-carboxylate?
The canonical SMILES for tert-butyl (2R,5R)-5-[2,3-dioxo-3-(2,2,2-trifluoroethylamino)propyl]-2-ethynylmorpholine-4-carboxylate is C#C[C@@H]1CN(C(=O)OC(C)(C)C)[C@H](CC(=O)C(=O)NCC(F)(F)F)CO1.
What is the InChIKey of tert-butyl (2R,5R)-5-[2,3-dioxo-3-(2,2,2-trifluoroethylamino)propyl]-2-ethynylmorpholine-4-carboxylate?
The InChIKey is MRYNDEUQBYIHRQ-GHMZBOCLSA-N. The full InChI is InChI=1S/C16H21F3N2O5/c1-5-11-7-21(14(24)26-15(2,3)4)10(8-25-11)6-12(22)13(23)20-9-16(17,18)19/h1,10-11H,6-9H2,2-4H3,(H,20,23)/t10-,11-/m1/s1.
What are the key properties of tert-butyl (2R,5R)-5-[2,3-dioxo-3-(2,2,2-trifluoroethylamino)propyl]-2-ethynylmorpholine-4-carboxylate?
tert-butyl (2R,5R)-5-[2,3-dioxo-3-(2,2,2-trifluoroethylamino)propyl]-2-ethynylmorpholine-4-carboxylate has a molecular weight of 378.35 g/mol, XLogP of 1.26, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,5R)-5-[2,3-dioxo-3-(2,2,2-trifluoroethylamino)propyl]-2-ethynylmorpholine-4-carboxylate is sourced from PubChem (CID 151119875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).