1-O-tert-butyl 3-O-methyl 3-bromoazetidine-1,3-dicarboxylate

C10H16BrNO4 — CID 170711327

IUPAC1-O-tert-butyl 3-O-methyl 3-bromoazetidine-1,3-dicarboxylate
SMILESCOC(=O)C1(Br)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C10H16BrNO4/c1-9(2,3)16-8(14)12-5-10(11,6-12)7(13)15-4/h5-6H2,1-4H3
InChIKeyGLWKSLRSSYNYCY-UHFFFAOYSA-N
MW294.14 g/mol
LogP1.54
Rot. Bonds1

About 1-O-tert-butyl 3-O-methyl 3-bromoazetidine-1,3-dicarboxylate

1-O-tert-butyl 3-O-methyl 3-bromoazetidine-1,3-dicarboxylate (PubChem CID 170711327) has the molecular formula C10H16BrNO4 and a molecular weight of 294.14 g/mol. Its IUPAC name is 1-O-tert-butyl 3-O-methyl 3-bromoazetidine-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 3-O-methyl 3-bromoazetidine-1,3-dicarboxylate
PubChem CID170711327
Molecular FormulaC10H16BrNO4
Molecular Weight294.14 g/mol
Exact Mass293.03
IUPAC Name1-O-tert-butyl 3-O-methyl 3-bromoazetidine-1,3-dicarboxylate
SMILESCOC(=O)C1(Br)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C10H16BrNO4/c1-9(2,3)16-8(14)12-5-10(11,6-12)7(13)15-4/h5-6H2,1-4H3
InChIKeyGLWKSLRSSYNYCY-UHFFFAOYSA-N
XLogP1.54
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.14
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-O-tert-butyl 3-O-methyl 3-[tert-butyl(dimethyl)silyl]oxyazetidine-1,3-dicarboxylate
CID 155747484
1-O-tert-butyl 3-O-methyl 3-prop-2-ynylazetidine-1,3-dicarboxylate
CID 167719155
1-O-tert-butyl 3-O-methyl 5,5-difluoro-3-methylpiperidine-1,3-dicarboxylate
CID 162723963
tert-butyl 3,3-bis(methylamino)azetidine-1-carboxylate
CID 174271991
tert-butyl 3-methoxy-3-methylazetidine-1-carboxylate
CID 58530249
1-O-tert-butyl 3-O-methyl (3R)-3-fluoropyrrolidine-1,3-dicarboxylate
CID 86685754
tert-butyl 3a,6a-dimethyl-2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate
CID 130003362
CID 176582761
CID 176582761
1-O-tert-butyl 4-O-methyl 4-fluoropiperidine-1,4-dicarboxylate
CID 67487447
1-O-tert-butyl 3-O-methyl (3S)-3-methylpiperidine-1,3-dicarboxylate
CID 86307189
tert-butyl 3-fluoro-3-(2-methoxy-2-oxoethyl)azetidine-1-carboxylate
CID 118798667
tert-butyl 6-methyl-2,6-diazaspiro[3.3]heptane-2-carboxylate;ethane
CID 144686266

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 3-O-methyl 3-bromoazetidine-1,3-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 3-O-methyl 3-bromoazetidine-1,3-dicarboxylate (CID 170711327) is 1-O-tert-butyl 3-O-methyl 3-bromoazetidine-1,3-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 3-O-methyl 3-bromoazetidine-1,3-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 3-O-methyl 3-bromoazetidine-1,3-dicarboxylate is COC(=O)C1(Br)CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of 1-O-tert-butyl 3-O-methyl 3-bromoazetidine-1,3-dicarboxylate?
The InChIKey is GLWKSLRSSYNYCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16BrNO4/c1-9(2,3)16-8(14)12-5-10(11,6-12)7(13)15-4/h5-6H2,1-4H3.
What are the key properties of 1-O-tert-butyl 3-O-methyl 3-bromoazetidine-1,3-dicarboxylate?
1-O-tert-butyl 3-O-methyl 3-bromoazetidine-1,3-dicarboxylate has a molecular weight of 294.14 g/mol, XLogP of 1.54, 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 3-bromoazetidine-1,3-dicarboxylate is sourced from PubChem (CID 170711327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).