3-(azidomethyl)-4-oxoazetidine-2-carboxylic acid

C5H6N4O3 — CID 20715928

IUPAC3-(azidomethyl)-4-oxoazetidine-2-carboxylic acid
SMILES[N-]=[N+]=NCC1C(=O)NC1C(=O)O
InChIInChI=1S/C5H6N4O3/c6-9-7-1-2-3(5(11)12)8-4(2)10/h2-3H,1H2,(H,8,10)(H,11,12)
InChIKeyMXBNQJKCJLWSQO-UHFFFAOYSA-N
MW170.13 g/mol
LogP-0.50
Rot. Bonds3

About 3-(azidomethyl)-4-oxoazetidine-2-carboxylic acid

3-(azidomethyl)-4-oxoazetidine-2-carboxylic acid (PubChem CID 20715928) has the molecular formula C5H6N4O3 and a molecular weight of 170.13 g/mol. Its IUPAC name is 3-(azidomethyl)-4-oxoazetidine-2-carboxylic acid.

Molecular Properties

Compound Name3-(azidomethyl)-4-oxoazetidine-2-carboxylic acid
PubChem CID20715928
Molecular FormulaC5H6N4O3
Molecular Weight170.13 g/mol
Exact Mass170.04
IUPAC Name3-(azidomethyl)-4-oxoazetidine-2-carboxylic acid
SMILES[N-]=[N+]=NCC1C(=O)NC1C(=O)O
InChIInChI=1S/C5H6N4O3/c6-9-7-1-2-3(5(11)12)8-4(2)10/h2-3H,1H2,(H,8,10)(H,11,12)
InChIKeyMXBNQJKCJLWSQO-UHFFFAOYSA-N
XLogP-0.50
TPSA115.16 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.13
LogP ≤ 5-0.50
H-Bond Donors ≤ 52
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

(2S)-4-oxoazetidine-2-carboxylic acid
CID 13469007
4-Oxoazetidine-2-carboxylic acid
CID 3488064
(2R)-4-oxoazetidine-2-carboxylic acid
CID 10176125
(2S,3R)-3-azido-4-oxo-2-azetidinecarboxylic acid
CID 13712293
(2S,3R)-3-methyl-4-oxoazetidine-2-carboxylic acid
CID 18601108
3-Methyl-4-oxoazetidine-2-carboxylic acid
CID 19049951
3-(Aminomethyl)-4-oxoazetidine-2-carboxylic acid
CID 20715926
3-[(Dimethylamino)methyl]-4-oxoazetidine-2-carboxylic acid
CID 20715929
3-[[Methyl(phosphanyl)amino]methyl]-4-oxoazetidine-2-carboxylic acid
CID 20715936
(2S)-2-amino-4-(3-azidopropylamino)-4-oxobutanoic acid
CID 138487049
3-(Aminomethyl)-4-oxoazetidine-2-carboxylic acid;methane
CID 159636453
(2S)-4-(azetidin-1-yl)-2-(methylamino)-4-oxobutanoic acid
CID 168737311

Frequently Asked Questions

What is the IUPAC name of 3-(azidomethyl)-4-oxoazetidine-2-carboxylic acid?
The IUPAC name of 3-(azidomethyl)-4-oxoazetidine-2-carboxylic acid (CID 20715928) is 3-(azidomethyl)-4-oxoazetidine-2-carboxylic acid.
What is the SMILES notation for 3-(azidomethyl)-4-oxoazetidine-2-carboxylic acid?
The canonical SMILES for 3-(azidomethyl)-4-oxoazetidine-2-carboxylic acid is [N-]=[N+]=NCC1C(=O)NC1C(=O)O.
What is the InChIKey of 3-(azidomethyl)-4-oxoazetidine-2-carboxylic acid?
The InChIKey is MXBNQJKCJLWSQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6N4O3/c6-9-7-1-2-3(5(11)12)8-4(2)10/h2-3H,1H2,(H,8,10)(H,11,12).
What are the key properties of 3-(azidomethyl)-4-oxoazetidine-2-carboxylic acid?
3-(azidomethyl)-4-oxoazetidine-2-carboxylic acid has a molecular weight of 170.13 g/mol, XLogP of -0.50, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azidomethyl)-4-oxoazetidine-2-carboxylic acid is sourced from PubChem (CID 20715928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).