ditert-butyl 2-diazopropanedioate

C11H18N2O4 — CID 5014600

IUPACditert-butyl 2-diazopropanedioate
SMILESCC(C)(C)OC(=O)C(=[N+]=[N-])C(=O)OC(C)(C)C
InChIInChI=1S/C11H18N2O4/c1-10(2,3)16-8(14)7(13-12)9(15)17-11(4,5)6/h1-6H3
InChIKeyRXYMTVAHQNMICF-UHFFFAOYSA-N
MW242.27 g/mol
LogP1.34
Rot. Bonds2

About ditert-butyl 2-diazopropanedioate

ditert-butyl 2-diazopropanedioate (PubChem CID 5014600) has the molecular formula C11H18N2O4 and a molecular weight of 242.27 g/mol. Its IUPAC name is ditert-butyl 2-diazopropanedioate.

Molecular Properties

Compound Nameditert-butyl 2-diazopropanedioate
PubChem CID5014600
Molecular FormulaC11H18N2O4
Molecular Weight242.27 g/mol
Exact Mass242.13
IUPAC Nameditert-butyl 2-diazopropanedioate
SMILESCC(C)(C)OC(=O)C(=[N+]=[N-])C(=O)OC(C)(C)C
InChIInChI=1S/C11H18N2O4/c1-10(2,3)16-8(14)7(13-12)9(15)17-11(4,5)6/h1-6H3
InChIKeyRXYMTVAHQNMICF-UHFFFAOYSA-N
XLogP1.34
TPSA89.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 ditert-butyl 2-diazopropanedioate?
The IUPAC name of ditert-butyl 2-diazopropanedioate (CID 5014600) is ditert-butyl 2-diazopropanedioate.
What is the SMILES notation for ditert-butyl 2-diazopropanedioate?
The canonical SMILES for ditert-butyl 2-diazopropanedioate is CC(C)(C)OC(=O)C(=[N+]=[N-])C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl 2-diazopropanedioate?
The InChIKey is RXYMTVAHQNMICF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O4/c1-10(2,3)16-8(14)7(13-12)9(15)17-11(4,5)6/h1-6H3.
What are the key properties of ditert-butyl 2-diazopropanedioate?
ditert-butyl 2-diazopropanedioate has a molecular weight of 242.27 g/mol, XLogP of 1.34, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 2-diazopropanedioate is sourced from PubChem (CID 5014600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).