methyl 2-[(3S,4R)-3-azido-2-oxo-4-[(E)-2-phenylethenyl]azetidin-1-yl]acetate

C14H14N4O3 — CID 11000635

IUPACmethyl 2-[(3S,4R)-3-azido-2-oxo-4-[(E)-2-phenylethenyl]azetidin-1-yl]acetate
SMILESCOC(=O)CN1C(=O)[C@@H](N=[N+]=[N-])[C@H]1/C=C/c1ccccc1
InChIInChI=1S/C14H14N4O3/c1-21-12(19)9-18-11(13(14(18)20)16-17-15)8-7-10-5-3-2-4-6-10/h2-8,11,13H,9H2,1H3/b8-7+/t11-,13+/m1/s1
InChIKeyCWHSJKYSODTQMX-HOVLTTNMSA-N
MW286.29 g/mol
LogP1.76
Rot. Bonds5

About methyl 2-[(3S,4R)-3-azido-2-oxo-4-[(E)-2-phenylethenyl]azetidin-1-yl]acetate

methyl 2-[(3S,4R)-3-azido-2-oxo-4-[(E)-2-phenylethenyl]azetidin-1-yl]acetate (PubChem CID 11000635) has the molecular formula C14H14N4O3 and a molecular weight of 286.29 g/mol. Its IUPAC name is methyl 2-[(3S,4R)-3-azido-2-oxo-4-[(E)-2-phenylethenyl]azetidin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3S,4R)-3-azido-2-oxo-4-[(E)-2-phenylethenyl]azetidin-1-yl]acetate
PubChem CID11000635
Molecular FormulaC14H14N4O3
Molecular Weight286.29 g/mol
Exact Mass286.11
IUPAC Namemethyl 2-[(3S,4R)-3-azido-2-oxo-4-[(E)-2-phenylethenyl]azetidin-1-yl]acetate
SMILESCOC(=O)CN1C(=O)[C@@H](N=[N+]=[N-])[C@H]1/C=C/c1ccccc1
InChIInChI=1S/C14H14N4O3/c1-21-12(19)9-18-11(13(14(18)20)16-17-15)8-7-10-5-3-2-4-6-10/h2-8,11,13H,9H2,1H3/b8-7+/t11-,13+/m1/s1
InChIKeyCWHSJKYSODTQMX-HOVLTTNMSA-N
XLogP1.76
TPSA95.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.29
LogP ≤ 51.76
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3S,4R)-3-azido-2-oxo-4-[(E)-2-phenylethenyl]azetidin-1-yl]acetate?
The IUPAC name of methyl 2-[(3S,4R)-3-azido-2-oxo-4-[(E)-2-phenylethenyl]azetidin-1-yl]acetate (CID 11000635) is methyl 2-[(3S,4R)-3-azido-2-oxo-4-[(E)-2-phenylethenyl]azetidin-1-yl]acetate.
What is the SMILES notation for methyl 2-[(3S,4R)-3-azido-2-oxo-4-[(E)-2-phenylethenyl]azetidin-1-yl]acetate?
The canonical SMILES for methyl 2-[(3S,4R)-3-azido-2-oxo-4-[(E)-2-phenylethenyl]azetidin-1-yl]acetate is COC(=O)CN1C(=O)[C@@H](N=[N+]=[N-])[C@H]1/C=C/c1ccccc1.
What is the InChIKey of methyl 2-[(3S,4R)-3-azido-2-oxo-4-[(E)-2-phenylethenyl]azetidin-1-yl]acetate?
The InChIKey is CWHSJKYSODTQMX-HOVLTTNMSA-N. The full InChI is InChI=1S/C14H14N4O3/c1-21-12(19)9-18-11(13(14(18)20)16-17-15)8-7-10-5-3-2-4-6-10/h2-8,11,13H,9H2,1H3/b8-7+/t11-,13+/m1/s1.
What are the key properties of methyl 2-[(3S,4R)-3-azido-2-oxo-4-[(E)-2-phenylethenyl]azetidin-1-yl]acetate?
methyl 2-[(3S,4R)-3-azido-2-oxo-4-[(E)-2-phenylethenyl]azetidin-1-yl]acetate has a molecular weight of 286.29 g/mol, XLogP of 1.76, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3S,4R)-3-azido-2-oxo-4-[(E)-2-phenylethenyl]azetidin-1-yl]acetate is sourced from PubChem (CID 11000635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).