ditert-butyl (2R,3S)-4-oxo-3-(trideuteriomethyl)azetidine-1,2-dicarboxylate

C14H23NO5 — CID 10924199

IUPACditert-butyl (2R,3S)-4-oxo-3-(trideuteriomethyl)azetidine-1,2-dicarboxylate
SMILES[2H]C([2H])([2H])[C@@H]1C(=O)N(C(=O)OC(C)(C)C)[C@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C14H23NO5/c1-8-9(11(17)19-13(2,3)4)15(10(8)16)12(18)20-14(5,6)7/h8-9H,1-7H3/t8-,9+/m0/s1/i1D3
InChIKeyULGAYFMTQHTFBQ-IRPRQUBLSA-N
MW288.36 g/mol
LogP2.11
Rot. Bonds2

About ditert-butyl (2R,3S)-4-oxo-3-(trideuteriomethyl)azetidine-1,2-dicarboxylate

ditert-butyl (2R,3S)-4-oxo-3-(trideuteriomethyl)azetidine-1,2-dicarboxylate (PubChem CID 10924199) has the molecular formula C14H23NO5 and a molecular weight of 288.36 g/mol. Its IUPAC name is ditert-butyl (2R,3S)-4-oxo-3-(trideuteriomethyl)azetidine-1,2-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl (2R,3S)-4-oxo-3-(trideuteriomethyl)azetidine-1,2-dicarboxylate
PubChem CID10924199
Molecular FormulaC14H23NO5
Molecular Weight288.36 g/mol
Exact Mass288.18
IUPAC Nameditert-butyl (2R,3S)-4-oxo-3-(trideuteriomethyl)azetidine-1,2-dicarboxylate
SMILES[2H]C([2H])([2H])[C@@H]1C(=O)N(C(=O)OC(C)(C)C)[C@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C14H23NO5/c1-8-9(11(17)19-13(2,3)4)15(10(8)16)12(18)20-14(5,6)7/h8-9H,1-7H3/t8-,9+/m0/s1/i1D3
InChIKeyULGAYFMTQHTFBQ-IRPRQUBLSA-N
XLogP2.11
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.36
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (2R,3R)-2-methyl-4-oxo-3-(trideuteriomethyl)azetidine-1-carboxylate
CID 58618366
ditert-butyl (2S,3R)-3-ethenyl-4-oxoazetidine-1,2-dicarboxylate
CID 12972866
1-O-tert-butyl 2-O-methyl (2R,3S)-4-oxo-3-propan-2-ylazetidine-1,2-dicarboxylate
CID 10778512
ditert-butyl (2S,5R)-5-formyl-6-oxopiperidine-1,2-dicarboxylate
CID 101213409
tert-butyl 3-methyl-2-oxo-4-phenylazetidine-1-carboxylate
CID 21299736
tert-butyl (3R,5S)-5-acetyl-3-methyl-2-oxopyrrolidine-1-carboxylate
CID 58451499
1-O-tert-butyl 2-O-methyl (2S,3S)-3-deuterio-4-methyl-5-oxopyrrolidine-1,2-dicarboxylate
CID 176786602
ditert-butyl (2S,4E)-4-(methoxymethylidene)-5-oxopyrrolidine-1,2-dicarboxylate
CID 11067390
ditert-butyl (2S,4R)-4-formyl-6-oxopiperidine-1,2-dicarboxylate
CID 11727161
tert-butyl (3R,5S)-5-(hydroxymethyl)-3-methyl-2-oxopyrrolidine-1-carboxylate
CID 22883709
tert-butyl (3S,5S)-5-formyl-3-methyl-2-oxopyrrolidine-1-carboxylate
CID 89448958
ditert-butyl (2S)-4-methyl-6-oxo-2,3-dihydropyridine-1,2-dicarboxylate
CID 135012871

Frequently Asked Questions

What is the IUPAC name of ditert-butyl (2R,3S)-4-oxo-3-(trideuteriomethyl)azetidine-1,2-dicarboxylate?
The IUPAC name of ditert-butyl (2R,3S)-4-oxo-3-(trideuteriomethyl)azetidine-1,2-dicarboxylate (CID 10924199) is ditert-butyl (2R,3S)-4-oxo-3-(trideuteriomethyl)azetidine-1,2-dicarboxylate.
What is the SMILES notation for ditert-butyl (2R,3S)-4-oxo-3-(trideuteriomethyl)azetidine-1,2-dicarboxylate?
The canonical SMILES for ditert-butyl (2R,3S)-4-oxo-3-(trideuteriomethyl)azetidine-1,2-dicarboxylate is [2H]C([2H])([2H])[C@@H]1C(=O)N(C(=O)OC(C)(C)C)[C@H]1C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl (2R,3S)-4-oxo-3-(trideuteriomethyl)azetidine-1,2-dicarboxylate?
The InChIKey is ULGAYFMTQHTFBQ-IRPRQUBLSA-N. The full InChI is InChI=1S/C14H23NO5/c1-8-9(11(17)19-13(2,3)4)15(10(8)16)12(18)20-14(5,6)7/h8-9H,1-7H3/t8-,9+/m0/s1/i1D3.
What are the key properties of ditert-butyl (2R,3S)-4-oxo-3-(trideuteriomethyl)azetidine-1,2-dicarboxylate?
ditert-butyl (2R,3S)-4-oxo-3-(trideuteriomethyl)azetidine-1,2-dicarboxylate has a molecular weight of 288.36 g/mol, XLogP of 2.11, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl (2R,3S)-4-oxo-3-(trideuteriomethyl)azetidine-1,2-dicarboxylate is sourced from PubChem (CID 10924199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).