butyl (2R,3R)-3-azido-4-oxoazetidine-2-carboxylate

C8H12N4O3 — CID 86735451

IUPACbutyl (2R,3R)-3-azido-4-oxoazetidine-2-carboxylate
SMILESCCCCOC(=O)[C@@H]1NC(=O)[C@@H]1N=[N+]=[N-]
InChIInChI=1S/C8H12N4O3/c1-2-3-4-15-8(14)6-5(11-12-9)7(13)10-6/h5-6H,2-4H2,1H3,(H,10,13)/t5-,6-/m1/s1
InChIKeyHFLHXWUUCIEDHK-PHDIDXHHSA-N
MW212.21 g/mol
LogP0.51
Rot. Bonds5

About butyl (2R,3R)-3-azido-4-oxoazetidine-2-carboxylate

butyl (2R,3R)-3-azido-4-oxoazetidine-2-carboxylate (PubChem CID 86735451) has the molecular formula C8H12N4O3 and a molecular weight of 212.21 g/mol. Its IUPAC name is butyl (2R,3R)-3-azido-4-oxoazetidine-2-carboxylate.

Molecular Properties

Compound Namebutyl (2R,3R)-3-azido-4-oxoazetidine-2-carboxylate
PubChem CID86735451
Molecular FormulaC8H12N4O3
Molecular Weight212.21 g/mol
Exact Mass212.09
IUPAC Namebutyl (2R,3R)-3-azido-4-oxoazetidine-2-carboxylate
SMILESCCCCOC(=O)[C@@H]1NC(=O)[C@@H]1N=[N+]=[N-]
InChIInChI=1S/C8H12N4O3/c1-2-3-4-15-8(14)6-5(11-12-9)7(13)10-6/h5-6H,2-4H2,1H3,(H,10,13)/t5-,6-/m1/s1
InChIKeyHFLHXWUUCIEDHK-PHDIDXHHSA-N
XLogP0.51
TPSA104.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.21
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

butyl 4-oxoazetidine-2-carboxylate
CID 70500424
butyl 3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidine-2-carboxylate
CID 70619212
butyl (2S)-piperidine-2-carboxylate
CID 54130362
docosyl (2S)-4-oxoazetidine-2-carboxylate
CID 100921678
butyl 2-(6-azido-7-oxoazepan-2-yl)-2-phenylacetate
CID 57323537
tridecyl 5-oxopyrrolidine-2-carboxylate
CID 21282539
nonyl (2S)-5-oxopyrrolidine-2-carboxylate;octyl (2S)-5-oxopyrrolidine-2-carboxylate
CID 160824087
decyl (2S)-5-oxopyrrolidine-2-carboxylate
CID 22839298
undecyl (2S)-5-oxopyrrolidine-2-carboxylate
CID 22840771
heptyl (2S)-5-oxopyrrolidine-2-carboxylate
CID 22840773
octyl 5-oxopyrrolidine-2-carboxylate
CID 3861700
butyl (2E)-2-[(8E)-8-(2-butoxy-2-oxoethylidene)-3,6-dioxo-2,5-diazabicyclo[2.2.2]octan-7-ylidene]acetate
CID 23257088

Frequently Asked Questions

What is the IUPAC name of butyl (2R,3R)-3-azido-4-oxoazetidine-2-carboxylate?
The IUPAC name of butyl (2R,3R)-3-azido-4-oxoazetidine-2-carboxylate (CID 86735451) is butyl (2R,3R)-3-azido-4-oxoazetidine-2-carboxylate.
What is the SMILES notation for butyl (2R,3R)-3-azido-4-oxoazetidine-2-carboxylate?
The canonical SMILES for butyl (2R,3R)-3-azido-4-oxoazetidine-2-carboxylate is CCCCOC(=O)[C@@H]1NC(=O)[C@@H]1N=[N+]=[N-].
What is the InChIKey of butyl (2R,3R)-3-azido-4-oxoazetidine-2-carboxylate?
The InChIKey is HFLHXWUUCIEDHK-PHDIDXHHSA-N. The full InChI is InChI=1S/C8H12N4O3/c1-2-3-4-15-8(14)6-5(11-12-9)7(13)10-6/h5-6H,2-4H2,1H3,(H,10,13)/t5-,6-/m1/s1.
What are the key properties of butyl (2R,3R)-3-azido-4-oxoazetidine-2-carboxylate?
butyl (2R,3R)-3-azido-4-oxoazetidine-2-carboxylate has a molecular weight of 212.21 g/mol, XLogP of 0.51, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (2R,3R)-3-azido-4-oxoazetidine-2-carboxylate is sourced from PubChem (CID 86735451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).