2-O-benzyl 1-O-tert-butyl 3,3-dimethoxyazetidine-1,2-dicarboxylate

C18H25NO6 — CID 146598261

IUPAC2-O-benzyl 1-O-tert-butyl 3,3-dimethoxyazetidine-1,2-dicarboxylate
SMILESCOC1(OC)CN(C(=O)OC(C)(C)C)C1C(=O)OCc1ccccc1
InChIInChI=1S/C18H25NO6/c1-17(2,3)25-16(21)19-12-18(22-4,23-5)14(19)15(20)24-11-13-9-7-6-8-10-13/h6-10,14H,11-12H2,1-5H3
InChIKeyCSMWIIQBUXWPBB-UHFFFAOYSA-N
MW351.40 g/mol
LogP2.34
Rot. Bonds5

About 2-O-benzyl 1-O-tert-butyl 3,3-dimethoxyazetidine-1,2-dicarboxylate

2-O-benzyl 1-O-tert-butyl 3,3-dimethoxyazetidine-1,2-dicarboxylate (PubChem CID 146598261) has the molecular formula C18H25NO6 and a molecular weight of 351.40 g/mol. Its IUPAC name is 2-O-benzyl 1-O-tert-butyl 3,3-dimethoxyazetidine-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-benzyl 1-O-tert-butyl 3,3-dimethoxyazetidine-1,2-dicarboxylate
PubChem CID146598261
Molecular FormulaC18H25NO6
Molecular Weight351.40 g/mol
Exact Mass351.17
IUPAC Name2-O-benzyl 1-O-tert-butyl 3,3-dimethoxyazetidine-1,2-dicarboxylate
SMILESCOC1(OC)CN(C(=O)OC(C)(C)C)C1C(=O)OCc1ccccc1
InChIInChI=1S/C18H25NO6/c1-17(2,3)25-16(21)19-12-18(22-4,23-5)14(19)15(20)24-11-13-9-7-6-8-10-13/h6-10,14H,11-12H2,1-5H3
InChIKeyCSMWIIQBUXWPBB-UHFFFAOYSA-N
XLogP2.34
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-O-benzyl 1-O-tert-butyl (2S)-4-hydroxy-3-oxopyrrolidine-1,2-dicarboxylate
CID 91507065
2-O-benzyl 1-O-tert-butyl (2S)-4-oxopyrrolidine-1,2-dicarboxylate
CID 10958148
2-O-benzyl 1-O-tert-butyl (4R)-4-fluoro-4-methylpyrrolidine-1,2-dicarboxylate
CID 126642822
2-O-benzyl 1-O-tert-butyl (2S,4R)-4-ethyl-4-fluoropyrrolidine-1,2-dicarboxylate
CID 126653832
2-O-benzyl 1-O-tert-butyl (2R)-azetidine-1,2-dicarboxylate
CID 150439110
2-O-benzyl 1-O-tert-butyl (2S,4S)-4-ethyl-4-hydroxypyrrolidine-1,2-dicarboxylate
CID 126653811
2-O-benzyl 1-O-tert-butyl (2R)-piperidine-1,2-dicarboxylate
CID 58030139
2-O,5-O-dibenzyl 1-O-tert-butyl pyrrolidine-1,2,5-tricarboxylate
CID 134230843
2-O-benzyl 1-O-tert-butyl (2S)-4-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate
CID 163224854
2-O-benzyl 1-O,4-O-ditert-butyl piperazine-1,2,4-tricarboxylate
CID 118427975
2-O-benzyl 1-O-tert-butyl (2S,4S)-4-(fluoromethyl)pyrrolidine-1,2-dicarboxylate
CID 163225322
2-O-benzyl 3-O-tert-butyl (3S,3aS,6aR)-3a,6a-diamino-3,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrole-2,3-dicarboxylate
CID 70314406

Frequently Asked Questions

What is the IUPAC name of 2-O-benzyl 1-O-tert-butyl 3,3-dimethoxyazetidine-1,2-dicarboxylate?
The IUPAC name of 2-O-benzyl 1-O-tert-butyl 3,3-dimethoxyazetidine-1,2-dicarboxylate (CID 146598261) is 2-O-benzyl 1-O-tert-butyl 3,3-dimethoxyazetidine-1,2-dicarboxylate.
What is the SMILES notation for 2-O-benzyl 1-O-tert-butyl 3,3-dimethoxyazetidine-1,2-dicarboxylate?
The canonical SMILES for 2-O-benzyl 1-O-tert-butyl 3,3-dimethoxyazetidine-1,2-dicarboxylate is COC1(OC)CN(C(=O)OC(C)(C)C)C1C(=O)OCc1ccccc1.
What is the InChIKey of 2-O-benzyl 1-O-tert-butyl 3,3-dimethoxyazetidine-1,2-dicarboxylate?
The InChIKey is CSMWIIQBUXWPBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO6/c1-17(2,3)25-16(21)19-12-18(22-4,23-5)14(19)15(20)24-11-13-9-7-6-8-10-13/h6-10,14H,11-12H2,1-5H3.
What are the key properties of 2-O-benzyl 1-O-tert-butyl 3,3-dimethoxyazetidine-1,2-dicarboxylate?
2-O-benzyl 1-O-tert-butyl 3,3-dimethoxyazetidine-1,2-dicarboxylate has a molecular weight of 351.40 g/mol, XLogP of 2.34, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-benzyl 1-O-tert-butyl 3,3-dimethoxyazetidine-1,2-dicarboxylate is sourced from PubChem (CID 146598261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).