3-O-tert-butyl 1-O-methyl 2-diazopropanedioate

C8H12N2O4 — CID 85816872

IUPAC3-O-tert-butyl 1-O-methyl 2-diazopropanedioate
SMILESCC(C)(C)OC(=O)C(=[N+]=[N-])C(=O)OC
InChIInChI=1S/C8H12N2O4/c1-8(2,3)14-7(12)5(10-9)6(11)13-4/h1-4H3
InChIKeyLNYWNGMUAGRMPG-UHFFFAOYSA-N
MW200.19 g/mol
LogP1.60
Rot. Bonds5

About 3-O-tert-butyl 1-O-methyl 2-diazopropanedioate

3-O-tert-butyl 1-O-methyl 2-diazopropanedioate (PubChem CID 85816872) has the molecular formula C8H12N2O4 and a molecular weight of 200.19 g/mol. Its IUPAC name is 3-O-tert-butyl 1-O-methyl 2-diazopropanedioate.

Molecular Properties

Compound Name3-O-tert-butyl 1-O-methyl 2-diazopropanedioate
PubChem CID85816872
Molecular FormulaC8H12N2O4
Molecular Weight200.19 g/mol
Exact Mass200.08
IUPAC Name3-O-tert-butyl 1-O-methyl 2-diazopropanedioate
SMILESCC(C)(C)OC(=O)C(=[N+]=[N-])C(=O)OC
InChIInChI=1S/C8H12N2O4/c1-8(2,3)14-7(12)5(10-9)6(11)13-4/h1-4H3
InChIKeyLNYWNGMUAGRMPG-UHFFFAOYSA-N
XLogP1.60
TPSA54.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity297

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.19
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', '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 3-O-tert-butyl 1-O-methyl 2-diazopropanedioate?
The IUPAC name of 3-O-tert-butyl 1-O-methyl 2-diazopropanedioate (CID 85816872) is 3-O-tert-butyl 1-O-methyl 2-diazopropanedioate.
What is the SMILES notation for 3-O-tert-butyl 1-O-methyl 2-diazopropanedioate?
The canonical SMILES for 3-O-tert-butyl 1-O-methyl 2-diazopropanedioate is CC(C)(C)OC(=O)C(=[N+]=[N-])C(=O)OC.
What is the InChIKey of 3-O-tert-butyl 1-O-methyl 2-diazopropanedioate?
The InChIKey is LNYWNGMUAGRMPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O4/c1-8(2,3)14-7(12)5(10-9)6(11)13-4/h1-4H3.
What are the key properties of 3-O-tert-butyl 1-O-methyl 2-diazopropanedioate?
3-O-tert-butyl 1-O-methyl 2-diazopropanedioate has a molecular weight of 200.19 g/mol, XLogP of 1.60, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-tert-butyl 1-O-methyl 2-diazopropanedioate is sourced from PubChem (CID 85816872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).