ditert-butyl 2-ethyl-2-(3-nitro-4-pyridinyl)propanedioate

C18H26N2O6 — CID 66702598

IUPACditert-butyl 2-ethyl-2-(3-nitro-4-pyridinyl)propanedioate
SMILESCCC(C(=O)OC(C)(C)C)(C(=O)OC(C)(C)C)c1ccncc1[N+](=O)[O-]
InChIInChI=1S/C18H26N2O6/c1-8-18(14(21)25-16(2,3)4,15(22)26-17(5,6)7)12-9-10-19-11-13(12)20(23)24/h9-11H,8H2,1-7H3
InChIKeySKKXSOVEDZDYIG-UHFFFAOYSA-N
MW366.41 g/mol
LogP3.32
Rot. Bonds5

About ditert-butyl 2-ethyl-2-(3-nitro-4-pyridinyl)propanedioate

ditert-butyl 2-ethyl-2-(3-nitro-4-pyridinyl)propanedioate (PubChem CID 66702598) has the molecular formula C18H26N2O6 and a molecular weight of 366.41 g/mol. Its IUPAC name is ditert-butyl 2-ethyl-2-(3-nitro-4-pyridinyl)propanedioate.

Molecular Properties

Compound Nameditert-butyl 2-ethyl-2-(3-nitro-4-pyridinyl)propanedioate
PubChem CID66702598
Molecular FormulaC18H26N2O6
Molecular Weight366.41 g/mol
Exact Mass366.18
IUPAC Nameditert-butyl 2-ethyl-2-(3-nitro-4-pyridinyl)propanedioate
SMILESCCC(C(=O)OC(C)(C)C)(C(=O)OC(C)(C)C)c1ccncc1[N+](=O)[O-]
InChIInChI=1S/C18H26N2O6/c1-8-18(14(21)25-16(2,3)4,15(22)26-17(5,6)7)12-9-10-19-11-13(12)20(23)24/h9-11H,8H2,1-7H3
InChIKeySKKXSOVEDZDYIG-UHFFFAOYSA-N
XLogP3.32
TPSA108.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.41
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ditert-butyl 2-ethyl-2-(3-nitro-4-pyridinyl)propanedioate?
The IUPAC name of ditert-butyl 2-ethyl-2-(3-nitro-4-pyridinyl)propanedioate (CID 66702598) is ditert-butyl 2-ethyl-2-(3-nitro-4-pyridinyl)propanedioate.
What is the SMILES notation for ditert-butyl 2-ethyl-2-(3-nitro-4-pyridinyl)propanedioate?
The canonical SMILES for ditert-butyl 2-ethyl-2-(3-nitro-4-pyridinyl)propanedioate is CCC(C(=O)OC(C)(C)C)(C(=O)OC(C)(C)C)c1ccncc1[N+](=O)[O-].
What is the InChIKey of ditert-butyl 2-ethyl-2-(3-nitro-4-pyridinyl)propanedioate?
The InChIKey is SKKXSOVEDZDYIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O6/c1-8-18(14(21)25-16(2,3)4,15(22)26-17(5,6)7)12-9-10-19-11-13(12)20(23)24/h9-11H,8H2,1-7H3.
What are the key properties of ditert-butyl 2-ethyl-2-(3-nitro-4-pyridinyl)propanedioate?
ditert-butyl 2-ethyl-2-(3-nitro-4-pyridinyl)propanedioate has a molecular weight of 366.41 g/mol, XLogP of 3.32, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 2-ethyl-2-(3-nitro-4-pyridinyl)propanedioate is sourced from PubChem (CID 66702598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).