1-O-tert-butyl 3-O-methyl (3R)-2,2-dimethylazetidine-1,3-dicarboxylate

C12H21NO4 — CID 155290457

IUPAC1-O-tert-butyl 3-O-methyl (3R)-2,2-dimethylazetidine-1,3-dicarboxylate
SMILESCOC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)C1(C)C
InChIInChI=1S/C12H21NO4/c1-11(2,3)17-10(15)13-7-8(9(14)16-6)12(13,4)5/h8H,7H2,1-6H3/t8-/m0/s1
InChIKeyFFOAPKQEBSIBQF-QMMMGPOBSA-N
MW243.30 g/mol
LogP1.80
Rot. Bonds1

About 1-O-tert-butyl 3-O-methyl (3R)-2,2-dimethylazetidine-1,3-dicarboxylate

1-O-tert-butyl 3-O-methyl (3R)-2,2-dimethylazetidine-1,3-dicarboxylate (PubChem CID 155290457) has the molecular formula C12H21NO4 and a molecular weight of 243.30 g/mol. Its IUPAC name is 1-O-tert-butyl 3-O-methyl (3R)-2,2-dimethylazetidine-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 3-O-methyl (3R)-2,2-dimethylazetidine-1,3-dicarboxylate
PubChem CID155290457
Molecular FormulaC12H21NO4
Molecular Weight243.30 g/mol
Exact Mass243.15
IUPAC Name1-O-tert-butyl 3-O-methyl (3R)-2,2-dimethylazetidine-1,3-dicarboxylate
SMILESCOC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)C1(C)C
InChIInChI=1S/C12H21NO4/c1-11(2,3)17-10(15)13-7-8(9(14)16-6)12(13,4)5/h8H,7H2,1-6H3/t8-/m0/s1
InChIKeyFFOAPKQEBSIBQF-QMMMGPOBSA-N
XLogP1.80
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-O-tert-butyl 2-O-methyl 4-fluoro-2-methylpyrrolidine-1,2-dicarboxylate
CID 123694667
tert-butyl (3R)-3-cyano-2,2-dimethylazetidine-1-carboxylate
CID 155291112
1-O-tert-butyl 2-O-methyl (2S,4S)-4-hydroxy-3,3-dimethylpyrrolidine-1,2-dicarboxylate
CID 66828744
1-O-tert-butyl 3-O-methyl (3S,4R)-4-aminopyrrolidine-1,3-dicarboxylate
CID 58582417
1-O-tert-butyl 3-O-methyl 4-methylpyrrolidine-1,3-dicarboxylate
CID 23590627
tert-butyl (3S,4S)-3,4-dimethoxypyrrolidine-1-carboxylate
CID 57078219
4-O-tert-butyl 6-O-methyl 7-oxo-4-azaspiro[2.5]octane-4,6-dicarboxylate
CID 126650534
1-O-tert-butyl 3-O-methyl (3S)-3,6-dihydro-2H-pyridine-1,3-dicarboxylate
CID 124604557
1-O-tert-butyl 3-O-methyl 4-cyclopropylpyrrolidine-1,3-dicarboxylate
CID 68646619
1-O-tert-butyl 7-O-methyl 6-amino-1-azaspiro[3.4]octane-1,7-dicarboxylate
CID 21307053
1-O,4-O-ditert-butyl 2-O-methyl 1,4-diazepane-1,2,4-tricarboxylate
CID 57362699
1-O-tert-butyl 2-O-methyl (2S)-azetidine-1,2-dicarboxylate
CID 14821736

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 3-O-methyl (3R)-2,2-dimethylazetidine-1,3-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 3-O-methyl (3R)-2,2-dimethylazetidine-1,3-dicarboxylate (CID 155290457) is 1-O-tert-butyl 3-O-methyl (3R)-2,2-dimethylazetidine-1,3-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 3-O-methyl (3R)-2,2-dimethylazetidine-1,3-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 3-O-methyl (3R)-2,2-dimethylazetidine-1,3-dicarboxylate is COC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)C1(C)C.
What is the InChIKey of 1-O-tert-butyl 3-O-methyl (3R)-2,2-dimethylazetidine-1,3-dicarboxylate?
The InChIKey is FFOAPKQEBSIBQF-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H21NO4/c1-11(2,3)17-10(15)13-7-8(9(14)16-6)12(13,4)5/h8H,7H2,1-6H3/t8-/m0/s1.
What are the key properties of 1-O-tert-butyl 3-O-methyl (3R)-2,2-dimethylazetidine-1,3-dicarboxylate?
1-O-tert-butyl 3-O-methyl (3R)-2,2-dimethylazetidine-1,3-dicarboxylate has a molecular weight of 243.30 g/mol, XLogP of 1.80, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 3-O-methyl (3R)-2,2-dimethylazetidine-1,3-dicarboxylate is sourced from PubChem (CID 155290457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).