methyl 2-[(2S,3S)-3-azido-2-(hydroxymethyl)-4-oxoazetidin-1-yl]acetate

C7H10N4O4 — CID 10899983

IUPACmethyl 2-[(2S,3S)-3-azido-2-(hydroxymethyl)-4-oxoazetidin-1-yl]acetate
SMILESCOC(=O)CN1C(=O)[C@@H](N=[N+]=[N-])[C@H]1CO
InChIInChI=1S/C7H10N4O4/c1-15-5(13)2-11-4(3-12)6(7(11)14)9-10-8/h4,6,12H,2-3H2,1H3/t4-,6+/m1/s1
InChIKeyHMNUCQNLZLPEOC-XINAWCOVSA-N
MW214.18 g/mol
LogP-0.96
Rot. Bonds4

About methyl 2-[(2S,3S)-3-azido-2-(hydroxymethyl)-4-oxoazetidin-1-yl]acetate

methyl 2-[(2S,3S)-3-azido-2-(hydroxymethyl)-4-oxoazetidin-1-yl]acetate (PubChem CID 10899983) has the molecular formula C7H10N4O4 and a molecular weight of 214.18 g/mol. Its IUPAC name is methyl 2-[(2S,3S)-3-azido-2-(hydroxymethyl)-4-oxoazetidin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2S,3S)-3-azido-2-(hydroxymethyl)-4-oxoazetidin-1-yl]acetate
PubChem CID10899983
Molecular FormulaC7H10N4O4
Molecular Weight214.18 g/mol
Exact Mass214.07
IUPAC Namemethyl 2-[(2S,3S)-3-azido-2-(hydroxymethyl)-4-oxoazetidin-1-yl]acetate
SMILESCOC(=O)CN1C(=O)[C@@H](N=[N+]=[N-])[C@H]1CO
InChIInChI=1S/C7H10N4O4/c1-15-5(13)2-11-4(3-12)6(7(11)14)9-10-8/h4,6,12H,2-3H2,1H3/t4-,6+/m1/s1
InChIKeyHMNUCQNLZLPEOC-XINAWCOVSA-N
XLogP-0.96
TPSA115.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.18
LogP ≤ 5-0.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2S,3S)-3-azido-2-(hydroxymethyl)-4-oxoazetidin-1-yl]acetate?
The IUPAC name of methyl 2-[(2S,3S)-3-azido-2-(hydroxymethyl)-4-oxoazetidin-1-yl]acetate (CID 10899983) is methyl 2-[(2S,3S)-3-azido-2-(hydroxymethyl)-4-oxoazetidin-1-yl]acetate.
What is the SMILES notation for methyl 2-[(2S,3S)-3-azido-2-(hydroxymethyl)-4-oxoazetidin-1-yl]acetate?
The canonical SMILES for methyl 2-[(2S,3S)-3-azido-2-(hydroxymethyl)-4-oxoazetidin-1-yl]acetate is COC(=O)CN1C(=O)[C@@H](N=[N+]=[N-])[C@H]1CO.
What is the InChIKey of methyl 2-[(2S,3S)-3-azido-2-(hydroxymethyl)-4-oxoazetidin-1-yl]acetate?
The InChIKey is HMNUCQNLZLPEOC-XINAWCOVSA-N. The full InChI is InChI=1S/C7H10N4O4/c1-15-5(13)2-11-4(3-12)6(7(11)14)9-10-8/h4,6,12H,2-3H2,1H3/t4-,6+/m1/s1.
What are the key properties of methyl 2-[(2S,3S)-3-azido-2-(hydroxymethyl)-4-oxoazetidin-1-yl]acetate?
methyl 2-[(2S,3S)-3-azido-2-(hydroxymethyl)-4-oxoazetidin-1-yl]acetate has a molecular weight of 214.18 g/mol, XLogP of -0.96, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2S,3S)-3-azido-2-(hydroxymethyl)-4-oxoazetidin-1-yl]acetate is sourced from PubChem (CID 10899983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).