1-O-tert-butyl 2-O,3-O-diethyl (2R,3S)-2-(trifluoromethyl)aziridine-1,2,3-tricarboxylate

C14H20F3NO6 — CID 11302697

IUPAC1-O-tert-butyl 2-O,3-O-diethyl (2R,3S)-2-(trifluoromethyl)aziridine-1,2,3-tricarboxylate
SMILESCCOC(=O)[C@H]1N(C(=O)OC(C)(C)C)[C@]1(C(=O)OCC)C(F)(F)F
InChIInChI=1S/C14H20F3NO6/c1-6-22-9(19)8-13(14(15,16)17,10(20)23-7-2)18(8)11(21)24-12(3,4)5/h8H,6-7H2,1-5H3/t8-,13-,18?/m1/s1
InChIKeyOGXHVPYADYTXHH-KQVPSDPCSA-N
MW355.31 g/mol
LogP2.03
Rot. Bonds4

About 1-O-tert-butyl 2-O,3-O-diethyl (2R,3S)-2-(trifluoromethyl)aziridine-1,2,3-tricarboxylate

1-O-tert-butyl 2-O,3-O-diethyl (2R,3S)-2-(trifluoromethyl)aziridine-1,2,3-tricarboxylate (PubChem CID 11302697) has the molecular formula C14H20F3NO6 and a molecular weight of 355.31 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O,3-O-diethyl (2R,3S)-2-(trifluoromethyl)aziridine-1,2,3-tricarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O,3-O-diethyl (2R,3S)-2-(trifluoromethyl)aziridine-1,2,3-tricarboxylate
PubChem CID11302697
Molecular FormulaC14H20F3NO6
Molecular Weight355.31 g/mol
Exact Mass355.12
IUPAC Name1-O-tert-butyl 2-O,3-O-diethyl (2R,3S)-2-(trifluoromethyl)aziridine-1,2,3-tricarboxylate
SMILESCCOC(=O)[C@H]1N(C(=O)OC(C)(C)C)[C@]1(C(=O)OCC)C(F)(F)F
InChIInChI=1S/C14H20F3NO6/c1-6-22-9(19)8-13(14(15,16)17,10(20)23-7-2)18(8)11(21)24-12(3,4)5/h8H,6-7H2,1-5H3/t8-,13-,18?/m1/s1
InChIKeyOGXHVPYADYTXHH-KQVPSDPCSA-N
XLogP2.03
TPSA81.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.31
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

2-O-tert-butyl 3-O,3-O'-diethyl oxaziridine-2,3,3-tricarboxylate
CID 11426268
5-O-tert-butyl 4-O-ethyl 5-azaspiro[2.4]heptane-4,5-dicarboxylate
CID 118332036
1-O-tert-butyl 3-O,4-O-diethyl (3S)-pyrrolidine-1,3,4-tricarboxylate
CID 91654881
1-O-tert-butyl 2-O-ethyl (2S)-4,4-difluoropyrrolidine-1,2-dicarboxylate
CID 91825949
1-O-tert-butyl 2-O-ethyl 2-acetylaziridine-1,2-dicarboxylate
CID 15506301
1-O-tert-butyl 2-O-ethyl (2R,5S)-5-hydroxypyrrolidine-1,2-dicarboxylate
CID 95654543
1-O-tert-butyl 2-O-ethyl (2S)-5-hydroxypyrrolidine-1,2-dicarboxylate
CID 10801244
1-O-tert-butyl 3-O-ethyl (3R)-5,5-difluoro-4-oxopiperidine-1,3-dicarboxylate
CID 95757497
1-O-tert-butyl 2-O-ethyl 5-fluoropiperidine-1,2-dicarboxylate
CID 83855010
1-O-tert-butyl 4-O-ethyl 4-(2,2,2-trifluoroethyl)piperidine-1,4-dicarboxylate
CID 59527747
1-O-tert-butyl 3-O-ethyl (3R,4R)-4-(trifluoromethyl)pyrrolidine-1,3-dicarboxylate
CID 89456899
2-O-tert-butyl 3-O-ethyl (1S,5S)-5-(2,2,2-trifluoroethyl)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate
CID 169198789

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O,3-O-diethyl (2R,3S)-2-(trifluoromethyl)aziridine-1,2,3-tricarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O,3-O-diethyl (2R,3S)-2-(trifluoromethyl)aziridine-1,2,3-tricarboxylate (CID 11302697) is 1-O-tert-butyl 2-O,3-O-diethyl (2R,3S)-2-(trifluoromethyl)aziridine-1,2,3-tricarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O,3-O-diethyl (2R,3S)-2-(trifluoromethyl)aziridine-1,2,3-tricarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O,3-O-diethyl (2R,3S)-2-(trifluoromethyl)aziridine-1,2,3-tricarboxylate is CCOC(=O)[C@H]1N(C(=O)OC(C)(C)C)[C@]1(C(=O)OCC)C(F)(F)F.
What is the InChIKey of 1-O-tert-butyl 2-O,3-O-diethyl (2R,3S)-2-(trifluoromethyl)aziridine-1,2,3-tricarboxylate?
The InChIKey is OGXHVPYADYTXHH-KQVPSDPCSA-N. The full InChI is InChI=1S/C14H20F3NO6/c1-6-22-9(19)8-13(14(15,16)17,10(20)23-7-2)18(8)11(21)24-12(3,4)5/h8H,6-7H2,1-5H3/t8-,13-,18?/m1/s1.
What are the key properties of 1-O-tert-butyl 2-O,3-O-diethyl (2R,3S)-2-(trifluoromethyl)aziridine-1,2,3-tricarboxylate?
1-O-tert-butyl 2-O,3-O-diethyl (2R,3S)-2-(trifluoromethyl)aziridine-1,2,3-tricarboxylate has a molecular weight of 355.31 g/mol, XLogP of 2.03, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O,3-O-diethyl (2R,3S)-2-(trifluoromethyl)aziridine-1,2,3-tricarboxylate is sourced from PubChem (CID 11302697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).