1-O-tert-butyl 2-O-methyl (2S,3R)-3-[4-(trifluoromethyl)phenyl]aziridine-1,2-dicarboxylate

C16H18F3NO4 — CID 134999974

IUPAC1-O-tert-butyl 2-O-methyl (2S,3R)-3-[4-(trifluoromethyl)phenyl]aziridine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1[C@@H](c2ccc(C(F)(F)F)cc2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C16H18F3NO4/c1-15(2,3)24-14(22)20-11(12(20)13(21)23-4)9-5-7-10(8-6-9)16(17,18)19/h5-8,11-12H,1-4H3/t11-,12+,20?/m1/s1
InChIKeyRERTVIKEISDAPC-NPMNHOIDSA-N
MW345.32 g/mol
LogP3.54
Rot. Bonds2

About 1-O-tert-butyl 2-O-methyl (2S,3R)-3-[4-(trifluoromethyl)phenyl]aziridine-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl (2S,3R)-3-[4-(trifluoromethyl)phenyl]aziridine-1,2-dicarboxylate (PubChem CID 134999974) has the molecular formula C16H18F3NO4 and a molecular weight of 345.32 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl (2S,3R)-3-[4-(trifluoromethyl)phenyl]aziridine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl (2S,3R)-3-[4-(trifluoromethyl)phenyl]aziridine-1,2-dicarboxylate
PubChem CID134999974
Molecular FormulaC16H18F3NO4
Molecular Weight345.32 g/mol
Exact Mass345.12
IUPAC Name1-O-tert-butyl 2-O-methyl (2S,3R)-3-[4-(trifluoromethyl)phenyl]aziridine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1[C@@H](c2ccc(C(F)(F)F)cc2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C16H18F3NO4/c1-15(2,3)24-14(22)20-11(12(20)13(21)23-4)9-5-7-10(8-6-9)16(17,18)19/h5-8,11-12H,1-4H3/t11-,12+,20?/m1/s1
InChIKeyRERTVIKEISDAPC-NPMNHOIDSA-N
XLogP3.54
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.32
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,3R)-3-[4-(trifluoromethyl)phenyl]aziridine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,3R)-3-[4-(trifluoromethyl)phenyl]aziridine-1,2-dicarboxylate (CID 134999974) is 1-O-tert-butyl 2-O-methyl (2S,3R)-3-[4-(trifluoromethyl)phenyl]aziridine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl (2S,3R)-3-[4-(trifluoromethyl)phenyl]aziridine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl (2S,3R)-3-[4-(trifluoromethyl)phenyl]aziridine-1,2-dicarboxylate is COC(=O)[C@@H]1[C@@H](c2ccc(C(F)(F)F)cc2)N1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl (2S,3R)-3-[4-(trifluoromethyl)phenyl]aziridine-1,2-dicarboxylate?
The InChIKey is RERTVIKEISDAPC-NPMNHOIDSA-N. The full InChI is InChI=1S/C16H18F3NO4/c1-15(2,3)24-14(22)20-11(12(20)13(21)23-4)9-5-7-10(8-6-9)16(17,18)19/h5-8,11-12H,1-4H3/t11-,12+,20?/m1/s1.
What are the key properties of 1-O-tert-butyl 2-O-methyl (2S,3R)-3-[4-(trifluoromethyl)phenyl]aziridine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl (2S,3R)-3-[4-(trifluoromethyl)phenyl]aziridine-1,2-dicarboxylate has a molecular weight of 345.32 g/mol, XLogP of 3.54, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-methyl (2S,3R)-3-[4-(trifluoromethyl)phenyl]aziridine-1,2-dicarboxylate is sourced from PubChem (CID 134999974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).