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

C12H18N2O6 — CID 135798506

IUPACethyl (3S)-3-acetyloxy-2-diazo-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
SMILESCCOC(=O)C(=[N+]=[N-])[C@H](OC(C)=O)[C@H]1COC(C)(C)O1
InChIInChI=1S/C12H18N2O6/c1-5-17-11(16)9(14-13)10(19-7(2)15)8-6-18-12(3,4)20-8/h8,10H,5-6H2,1-4H3/t8-,10-/m1/s1
InChIKeyOCCLJEHDTNFOAP-PSASIEDQSA-N
MW286.28 g/mol
LogP0.30
Rot. Bonds5

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

ethyl (3S)-3-acetyloxy-2-diazo-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate (PubChem CID 135798506) has the molecular formula C12H18N2O6 and a molecular weight of 286.28 g/mol. Its IUPAC name is ethyl (3S)-3-acetyloxy-2-diazo-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate.

Molecular Properties

Compound Nameethyl (3S)-3-acetyloxy-2-diazo-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
PubChem CID135798506
Molecular FormulaC12H18N2O6
Molecular Weight286.28 g/mol
Exact Mass286.12
IUPAC Nameethyl (3S)-3-acetyloxy-2-diazo-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
SMILESCCOC(=O)C(=[N+]=[N-])[C@H](OC(C)=O)[C@H]1COC(C)(C)O1
InChIInChI=1S/C12H18N2O6/c1-5-17-11(16)9(14-13)10(19-7(2)15)8-6-18-12(3,4)20-8/h8,10H,5-6H2,1-4H3/t8-,10-/m1/s1
InChIKeyOCCLJEHDTNFOAP-PSASIEDQSA-N
XLogP0.30
TPSA107.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.28
LogP ≤ 50.30
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 ethyl (3S)-3-acetyloxy-2-diazo-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate?
The IUPAC name of ethyl (3S)-3-acetyloxy-2-diazo-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate (CID 135798506) is ethyl (3S)-3-acetyloxy-2-diazo-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate.
What is the SMILES notation for ethyl (3S)-3-acetyloxy-2-diazo-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate?
The canonical SMILES for ethyl (3S)-3-acetyloxy-2-diazo-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate is CCOC(=O)C(=[N+]=[N-])[C@H](OC(C)=O)[C@H]1COC(C)(C)O1.
What is the InChIKey of ethyl (3S)-3-acetyloxy-2-diazo-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate?
The InChIKey is OCCLJEHDTNFOAP-PSASIEDQSA-N. The full InChI is InChI=1S/C12H18N2O6/c1-5-17-11(16)9(14-13)10(19-7(2)15)8-6-18-12(3,4)20-8/h8,10H,5-6H2,1-4H3/t8-,10-/m1/s1.
What are the key properties of ethyl (3S)-3-acetyloxy-2-diazo-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate?
ethyl (3S)-3-acetyloxy-2-diazo-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate has a molecular weight of 286.28 g/mol, XLogP of 0.30, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-acetyloxy-2-diazo-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate is sourced from PubChem (CID 135798506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).