1-O-tert-butyl 2-O-methyl (2R,3S)-4-oxo-3-propan-2-ylazetidine-1,2-dicarboxylate

C13H21NO5 — CID 10778512

IUPAC1-O-tert-butyl 2-O-methyl (2R,3S)-4-oxo-3-propan-2-ylazetidine-1,2-dicarboxylate
SMILESCOC(=O)[C@H]1[C@H](C(C)C)C(=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C13H21NO5/c1-7(2)8-9(11(16)18-6)14(10(8)15)12(17)19-13(3,4)5/h7-9H,1-6H3/t8-,9+/m0/s1
InChIKeyBOLAQTJGCNGBNM-DTWKUNHWSA-N
MW271.31 g/mol
LogP1.58
Rot. Bonds2

About 1-O-tert-butyl 2-O-methyl (2R,3S)-4-oxo-3-propan-2-ylazetidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl (2R,3S)-4-oxo-3-propan-2-ylazetidine-1,2-dicarboxylate (PubChem CID 10778512) has the molecular formula C13H21NO5 and a molecular weight of 271.31 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl (2R,3S)-4-oxo-3-propan-2-ylazetidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl (2R,3S)-4-oxo-3-propan-2-ylazetidine-1,2-dicarboxylate
PubChem CID10778512
Molecular FormulaC13H21NO5
Molecular Weight271.31 g/mol
Exact Mass271.14
IUPAC Name1-O-tert-butyl 2-O-methyl (2R,3S)-4-oxo-3-propan-2-ylazetidine-1,2-dicarboxylate
SMILESCOC(=O)[C@H]1[C@H](C(C)C)C(=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C13H21NO5/c1-7(2)8-9(11(16)18-6)14(10(8)15)12(17)19-13(3,4)5/h7-9H,1-6H3/t8-,9+/m0/s1
InChIKeyBOLAQTJGCNGBNM-DTWKUNHWSA-N
XLogP1.58
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.31
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-O-tert-butyl 2-O-methyl (2R,3S)-4-oxo-3-propan-2-ylazetidine-1,2-dicarboxylate with MolForge

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Related Compounds

ditert-butyl (2R,3S)-4-oxo-3-(trideuteriomethyl)azetidine-1,2-dicarboxylate
CID 10924199
1-O-tert-butyl 2-O-methyl (2R,4R)-4-hydroxy-5-oxopyrrolidine-1,2-dicarboxylate
CID 10912226
ditert-butyl (2S,3R)-3-ethenyl-4-oxoazetidine-1,2-dicarboxylate
CID 12972866
1-O-tert-butyl 2-O-methyl (2R,3R)-5-oxo-3-(trifluoromethyl)pyrrolidine-1,2-dicarboxylate
CID 125181020
2-O-tert-butyl 6-O-methyl (1R,4R,5S,6R)-4-bromo-3-oxo-2-azabicyclo[3.1.0]hexane-2,6-dicarboxylate
CID 34179246
2-O-tert-butyl 6-O-methyl (1S,4R,5S,6R)-4-bromo-3-oxo-2-azabicyclo[3.1.0]hexane-2,6-dicarboxylate
CID 129354282
1-O-tert-butyl 2-O-methyl (2S,3S)-3-deuterio-4-methyl-5-oxopyrrolidine-1,2-dicarboxylate
CID 176786602
1-O-tert-butyl 3-O-methyl (5R)-5-ethyl-2-oxopyrrolidine-1,3-dicarboxylate
CID 170406657
1-O-tert-butyl 2-O-methyl (2S,4R)-4-acetyloxy-5-oxopyrrolidine-1,2-dicarboxylate
CID 15516197
2-O-tert-butyl 6-O-methyl (1R,4S,6R)-3-oxo-2-azabicyclo[2.2.2]octane-2,6-dicarboxylate
CID 11369589
1-O-tert-butyl 2-O-methyl (2S,3S)-3-deuterio-5-oxopyrrolidine-1,2-dicarboxylate
CID 176786676
1-O-tert-butyl 2-O-methyl 3-propan-2-ylpiperidine-1,2-dicarboxylate
CID 146675677

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl (2R,3S)-4-oxo-3-propan-2-ylazetidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl (2R,3S)-4-oxo-3-propan-2-ylazetidine-1,2-dicarboxylate (CID 10778512) is 1-O-tert-butyl 2-O-methyl (2R,3S)-4-oxo-3-propan-2-ylazetidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl (2R,3S)-4-oxo-3-propan-2-ylazetidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl (2R,3S)-4-oxo-3-propan-2-ylazetidine-1,2-dicarboxylate is COC(=O)[C@H]1[C@H](C(C)C)C(=O)N1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl (2R,3S)-4-oxo-3-propan-2-ylazetidine-1,2-dicarboxylate?
The InChIKey is BOLAQTJGCNGBNM-DTWKUNHWSA-N. The full InChI is InChI=1S/C13H21NO5/c1-7(2)8-9(11(16)18-6)14(10(8)15)12(17)19-13(3,4)5/h7-9H,1-6H3/t8-,9+/m0/s1.
What are the key properties of 1-O-tert-butyl 2-O-methyl (2R,3S)-4-oxo-3-propan-2-ylazetidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl (2R,3S)-4-oxo-3-propan-2-ylazetidine-1,2-dicarboxylate has a molecular weight of 271.31 g/mol, XLogP of 1.58, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-methyl (2R,3S)-4-oxo-3-propan-2-ylazetidine-1,2-dicarboxylate is sourced from PubChem (CID 10778512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).