tert-butyl (2S)-2-(azidomethyl)azetidine-1-carboxylate

C9H16N4O2 — CID 123457284

IUPACtert-butyl (2S)-2-(azidomethyl)azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H]1CN=[N+]=[N-]
InChIInChI=1S/C9H16N4O2/c1-9(2,3)15-8(14)13-5-4-7(13)6-11-12-10/h7H,4-6H2,1-3H3/t7-/m0/s1
InChIKeyNARSVBFAHRUQEK-ZETCQYMHSA-N
MW212.25 g/mol
LogP2.31
Rot. Bonds2

About tert-butyl (2S)-2-(azidomethyl)azetidine-1-carboxylate

tert-butyl (2S)-2-(azidomethyl)azetidine-1-carboxylate (PubChem CID 123457284) has the molecular formula C9H16N4O2 and a molecular weight of 212.25 g/mol. Its IUPAC name is tert-butyl (2S)-2-(azidomethyl)azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-(azidomethyl)azetidine-1-carboxylate
PubChem CID123457284
Molecular FormulaC9H16N4O2
Molecular Weight212.25 g/mol
Exact Mass212.13
IUPAC Nametert-butyl (2S)-2-(azidomethyl)azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H]1CN=[N+]=[N-]
InChIInChI=1S/C9H16N4O2/c1-9(2,3)15-8(14)13-5-4-7(13)6-11-12-10/h7H,4-6H2,1-3H3/t7-/m0/s1
InChIKeyNARSVBFAHRUQEK-ZETCQYMHSA-N
XLogP2.31
TPSA78.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.25
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', '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

tert-butyl (2R)-2-(hydroxymethyl)azetidine-1-carboxylate
CID 11074142
tert-butyl (2S,4R)-2-(azidomethyl)-4-hydroxypyrrolidine-1-carboxylate
CID 14117020
tert-butyl (2R)-2-azidoazetidine-1-carboxylate
CID 154710183
tert-butyl (2R)-2-(2-hydroxyethyl)azetidine-1-carboxylate
CID 58617998
tert-butyl 2-(2-methylpropyl)azetidine-1-carboxylate
CID 143769589
tert-butyl (2R,3R)-2-(azidomethyl)-3-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1-carboxylate
CID 129011342
tert-butyl 2-(2-methoxy-2-oxoethyl)azetidine-1-carboxylate
CID 77421281
tert-butyl 2-(diethylaminomethyl)azetidine-1-carboxylate
CID 67107599
tert-butyl 2-(2-azido-1-hydroxyethyl)pyrrolidine-1-carboxylate
CID 102537767
ditert-butyl (2S,3R)-3-azidopyrrolidine-1,2-dicarboxylate
CID 90135647
tert-butyl 2-(2-azido-1-hydroxyethyl)piperidine-1-carboxylate
CID 102537768
tert-butyl 2-(pent-2-en-3-yloxymethyl)azetidine-1-carboxylate
CID 90703735

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-(azidomethyl)azetidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-(azidomethyl)azetidine-1-carboxylate (CID 123457284) is tert-butyl (2S)-2-(azidomethyl)azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-(azidomethyl)azetidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-(azidomethyl)azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@H]1CN=[N+]=[N-].
What is the InChIKey of tert-butyl (2S)-2-(azidomethyl)azetidine-1-carboxylate?
The InChIKey is NARSVBFAHRUQEK-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H16N4O2/c1-9(2,3)15-8(14)13-5-4-7(13)6-11-12-10/h7H,4-6H2,1-3H3/t7-/m0/s1.
What are the key properties of tert-butyl (2S)-2-(azidomethyl)azetidine-1-carboxylate?
tert-butyl (2S)-2-(azidomethyl)azetidine-1-carboxylate has a molecular weight of 212.25 g/mol, XLogP of 2.31, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-(azidomethyl)azetidine-1-carboxylate is sourced from PubChem (CID 123457284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).