1-O-tert-butyl 2-O-methyl (2S,3S)-3-formylaziridine-1,2-dicarboxylate

C10H15NO5 — CID 135056456

IUPAC1-O-tert-butyl 2-O-methyl (2S,3S)-3-formylaziridine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1[C@@H](C=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C10H15NO5/c1-10(2,3)16-9(14)11-6(5-12)7(11)8(13)15-4/h5-7H,1-4H3/t6-,7+,11?/m1/s1
InChIKeyPNNMREFWJXJRLF-ZBRSCZCWSA-N
MW229.23 g/mol
LogP0.35
Rot. Bonds2

About 1-O-tert-butyl 2-O-methyl (2S,3S)-3-formylaziridine-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl (2S,3S)-3-formylaziridine-1,2-dicarboxylate (PubChem CID 135056456) has the molecular formula C10H15NO5 and a molecular weight of 229.23 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl (2S,3S)-3-formylaziridine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl (2S,3S)-3-formylaziridine-1,2-dicarboxylate
PubChem CID135056456
Molecular FormulaC10H15NO5
Molecular Weight229.23 g/mol
Exact Mass229.10
IUPAC Name1-O-tert-butyl 2-O-methyl (2S,3S)-3-formylaziridine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1[C@@H](C=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C10H15NO5/c1-10(2,3)16-9(14)11-6(5-12)7(11)8(13)15-4/h5-7H,1-4H3/t6-,7+,11?/m1/s1
InChIKeyPNNMREFWJXJRLF-ZBRSCZCWSA-N
XLogP0.35
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.23
LogP ≤ 50.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,3S)-3-formylaziridine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,3S)-3-formylaziridine-1,2-dicarboxylate (CID 135056456) is 1-O-tert-butyl 2-O-methyl (2S,3S)-3-formylaziridine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl (2S,3S)-3-formylaziridine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl (2S,3S)-3-formylaziridine-1,2-dicarboxylate is COC(=O)[C@@H]1[C@@H](C=O)N1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl (2S,3S)-3-formylaziridine-1,2-dicarboxylate?
The InChIKey is PNNMREFWJXJRLF-ZBRSCZCWSA-N. The full InChI is InChI=1S/C10H15NO5/c1-10(2,3)16-9(14)11-6(5-12)7(11)8(13)15-4/h5-7H,1-4H3/t6-,7+,11?/m1/s1.
What are the key properties of 1-O-tert-butyl 2-O-methyl (2S,3S)-3-formylaziridine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl (2S,3S)-3-formylaziridine-1,2-dicarboxylate has a molecular weight of 229.23 g/mol, XLogP of 0.35, 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 (2S,3S)-3-formylaziridine-1,2-dicarboxylate is sourced from PubChem (CID 135056456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).