methyl (3R)-3-acetyloxy-2-diazo-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate

C11H16N2O6 — CID 135569078

IUPACmethyl (3R)-3-acetyloxy-2-diazo-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
SMILESCOC(=O)C(=[N+]=[N-])[C@@H](OC(C)=O)[C@H]1COC(C)(C)O1
InChIInChI=1S/C11H16N2O6/c1-6(14)18-9(8(13-12)10(15)16-4)7-5-17-11(2,3)19-7/h7,9H,5H2,1-4H3/t7-,9+/m1/s1
InChIKeyZWQZJKOJIGIJLM-APPZFPTMSA-N
MW272.26 g/mol
LogP-0.09
Rot. Bonds4

About methyl (3R)-3-acetyloxy-2-diazo-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate

methyl (3R)-3-acetyloxy-2-diazo-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate (PubChem CID 135569078) has the molecular formula C11H16N2O6 and a molecular weight of 272.26 g/mol. Its IUPAC name is methyl (3R)-3-acetyloxy-2-diazo-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate.

Molecular Properties

Compound Namemethyl (3R)-3-acetyloxy-2-diazo-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
PubChem CID135569078
Molecular FormulaC11H16N2O6
Molecular Weight272.26 g/mol
Exact Mass272.10
IUPAC Namemethyl (3R)-3-acetyloxy-2-diazo-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
SMILESCOC(=O)C(=[N+]=[N-])[C@@H](OC(C)=O)[C@H]1COC(C)(C)O1
InChIInChI=1S/C11H16N2O6/c1-6(14)18-9(8(13-12)10(15)16-4)7-5-17-11(2,3)19-7/h7,9H,5H2,1-4H3/t7-,9+/m1/s1
InChIKeyZWQZJKOJIGIJLM-APPZFPTMSA-N
XLogP-0.09
TPSA107.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.26
LogP ≤ 5-0.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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 (3R)-3-acetyloxy-2-diazo-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate?
The IUPAC name of methyl (3R)-3-acetyloxy-2-diazo-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate (CID 135569078) is methyl (3R)-3-acetyloxy-2-diazo-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate.
What is the SMILES notation for methyl (3R)-3-acetyloxy-2-diazo-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate?
The canonical SMILES for methyl (3R)-3-acetyloxy-2-diazo-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate is COC(=O)C(=[N+]=[N-])[C@@H](OC(C)=O)[C@H]1COC(C)(C)O1.
What is the InChIKey of methyl (3R)-3-acetyloxy-2-diazo-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate?
The InChIKey is ZWQZJKOJIGIJLM-APPZFPTMSA-N. The full InChI is InChI=1S/C11H16N2O6/c1-6(14)18-9(8(13-12)10(15)16-4)7-5-17-11(2,3)19-7/h7,9H,5H2,1-4H3/t7-,9+/m1/s1.
What are the key properties of methyl (3R)-3-acetyloxy-2-diazo-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate?
methyl (3R)-3-acetyloxy-2-diazo-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate has a molecular weight of 272.26 g/mol, XLogP of -0.09, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-3-acetyloxy-2-diazo-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate is sourced from PubChem (CID 135569078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).