tert-butyl N-[(2S,3R)-2-(azidomethyl)-4-oxoazetidin-3-yl]carbamate

C9H15N5O3 — CID 86734331

IUPACtert-butyl N-[(2S,3R)-2-(azidomethyl)-4-oxoazetidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1C(=O)N[C@H]1CN=[N+]=[N-]
InChIInChI=1S/C9H15N5O3/c1-9(2,3)17-8(16)13-6-5(4-11-14-10)12-7(6)15/h5-6H,4H2,1-3H3,(H,12,15)(H,13,16)/t5-,6+/m0/s1
InChIKeyWIRMMOMBYCGBPM-NTSWFWBYSA-N
MW241.25 g/mol
LogP0.69
Rot. Bonds3

About tert-butyl N-[(2S,3R)-2-(azidomethyl)-4-oxoazetidin-3-yl]carbamate

tert-butyl N-[(2S,3R)-2-(azidomethyl)-4-oxoazetidin-3-yl]carbamate (PubChem CID 86734331) has the molecular formula C9H15N5O3 and a molecular weight of 241.25 g/mol. Its IUPAC name is tert-butyl N-[(2S,3R)-2-(azidomethyl)-4-oxoazetidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S,3R)-2-(azidomethyl)-4-oxoazetidin-3-yl]carbamate
PubChem CID86734331
Molecular FormulaC9H15N5O3
Molecular Weight241.25 g/mol
Exact Mass241.12
IUPAC Nametert-butyl N-[(2S,3R)-2-(azidomethyl)-4-oxoazetidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1C(=O)N[C@H]1CN=[N+]=[N-]
InChIInChI=1S/C9H15N5O3/c1-9(2,3)17-8(16)13-6-5(4-11-14-10)12-7(6)15/h5-6H,4H2,1-3H3,(H,12,15)(H,13,16)/t5-,6+/m0/s1
InChIKeyWIRMMOMBYCGBPM-NTSWFWBYSA-N
XLogP0.69
TPSA116.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.25
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 N-[2-(hydroxymethyl)-4-oxoazetidin-3-yl]carbamate
CID 14329172
tert-butyl N-[(3R,4R)-2-oxo-4-undecylazetidin-3-yl]carbamate
CID 122221251
tert-butyl N-[(4R,5R)-4,5-bis(azidomethyl)-2-hydroxycyclohexyl]carbamate
CID 25215650
tert-butyl N-[2-(azidomethyl)cyclopentyl]carbamate
CID 171158733
(3R,4S)-3-amino-4-(azidomethyl)azetidin-2-one
CID 86734332
(2S,5R,6R)-2-(1,3-diazidopropan-2-yl)-3,3-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 146444442
tert-butyl (2S)-2-(azidomethyl)azetidine-1-carboxylate
CID 123457284
tert-butyl N-[2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]ethyl]carbamate
CID 168655854
tert-butyl N-[(3S,4R)-2-oxo-4-propan-2-ylpiperidin-3-yl]carbamate
CID 95654557
tert-butyl N-(3-hydroxy-2-oxopiperidin-4-yl)carbamate
CID 130420312
4-azido-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 18423821
tert-butyl N-[2-(2-azidoethylamino)ethyl]carbamate
CID 152561182

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,3R)-2-(azidomethyl)-4-oxoazetidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S,3R)-2-(azidomethyl)-4-oxoazetidin-3-yl]carbamate (CID 86734331) is tert-butyl N-[(2S,3R)-2-(azidomethyl)-4-oxoazetidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S,3R)-2-(azidomethyl)-4-oxoazetidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S,3R)-2-(azidomethyl)-4-oxoazetidin-3-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1C(=O)N[C@H]1CN=[N+]=[N-].
What is the InChIKey of tert-butyl N-[(2S,3R)-2-(azidomethyl)-4-oxoazetidin-3-yl]carbamate?
The InChIKey is WIRMMOMBYCGBPM-NTSWFWBYSA-N. The full InChI is InChI=1S/C9H15N5O3/c1-9(2,3)17-8(16)13-6-5(4-11-14-10)12-7(6)15/h5-6H,4H2,1-3H3,(H,12,15)(H,13,16)/t5-,6+/m0/s1.
What are the key properties of tert-butyl N-[(2S,3R)-2-(azidomethyl)-4-oxoazetidin-3-yl]carbamate?
tert-butyl N-[(2S,3R)-2-(azidomethyl)-4-oxoazetidin-3-yl]carbamate has a molecular weight of 241.25 g/mol, XLogP of 0.69, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S,3R)-2-(azidomethyl)-4-oxoazetidin-3-yl]carbamate is sourced from PubChem (CID 86734331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).