tert-butyl 2-(6-nitro-3-pyridinyl)-3-oxo-2,8-diazaspiro[4.5]decane-8-carboxylate

C18H24N4O5 — CID 67356000

IUPACtert-butyl 2-(6-nitro-3-pyridinyl)-3-oxo-2,8-diazaspiro[4.5]decane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)CC(=O)N(c1ccc([N+](=O)[O-])nc1)C2
InChIInChI=1S/C18H24N4O5/c1-17(2,3)27-16(24)20-8-6-18(7-9-20)10-15(23)21(12-18)13-4-5-14(19-11-13)22(25)26/h4-5,11H,6-10,12H2,1-3H3
InChIKeyWEEMVXIMHUFIHA-UHFFFAOYSA-N
MW376.41 g/mol
LogP2.74
Rot. Bonds2

About tert-butyl 2-(6-nitro-3-pyridinyl)-3-oxo-2,8-diazaspiro[4.5]decane-8-carboxylate

tert-butyl 2-(6-nitro-3-pyridinyl)-3-oxo-2,8-diazaspiro[4.5]decane-8-carboxylate (PubChem CID 67356000) has the molecular formula C18H24N4O5 and a molecular weight of 376.41 g/mol. Its IUPAC name is tert-butyl 2-(6-nitro-3-pyridinyl)-3-oxo-2,8-diazaspiro[4.5]decane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(6-nitro-3-pyridinyl)-3-oxo-2,8-diazaspiro[4.5]decane-8-carboxylate
PubChem CID67356000
Molecular FormulaC18H24N4O5
Molecular Weight376.41 g/mol
Exact Mass376.17
IUPAC Nametert-butyl 2-(6-nitro-3-pyridinyl)-3-oxo-2,8-diazaspiro[4.5]decane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)CC(=O)N(c1ccc([N+](=O)[O-])nc1)C2
InChIInChI=1S/C18H24N4O5/c1-17(2,3)27-16(24)20-8-6-18(7-9-20)10-15(23)21(12-18)13-4-5-14(19-11-13)22(25)26/h4-5,11H,6-10,12H2,1-3H3
InChIKeyWEEMVXIMHUFIHA-UHFFFAOYSA-N
XLogP2.74
TPSA105.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.41
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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 tert-butyl 2-(6-nitro-3-pyridinyl)-3-oxo-2,8-diazaspiro[4.5]decane-8-carboxylate?
The IUPAC name of tert-butyl 2-(6-nitro-3-pyridinyl)-3-oxo-2,8-diazaspiro[4.5]decane-8-carboxylate (CID 67356000) is tert-butyl 2-(6-nitro-3-pyridinyl)-3-oxo-2,8-diazaspiro[4.5]decane-8-carboxylate.
What is the SMILES notation for tert-butyl 2-(6-nitro-3-pyridinyl)-3-oxo-2,8-diazaspiro[4.5]decane-8-carboxylate?
The canonical SMILES for tert-butyl 2-(6-nitro-3-pyridinyl)-3-oxo-2,8-diazaspiro[4.5]decane-8-carboxylate is CC(C)(C)OC(=O)N1CCC2(CC1)CC(=O)N(c1ccc([N+](=O)[O-])nc1)C2.
What is the InChIKey of tert-butyl 2-(6-nitro-3-pyridinyl)-3-oxo-2,8-diazaspiro[4.5]decane-8-carboxylate?
The InChIKey is WEEMVXIMHUFIHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O5/c1-17(2,3)27-16(24)20-8-6-18(7-9-20)10-15(23)21(12-18)13-4-5-14(19-11-13)22(25)26/h4-5,11H,6-10,12H2,1-3H3.
What are the key properties of tert-butyl 2-(6-nitro-3-pyridinyl)-3-oxo-2,8-diazaspiro[4.5]decane-8-carboxylate?
tert-butyl 2-(6-nitro-3-pyridinyl)-3-oxo-2,8-diazaspiro[4.5]decane-8-carboxylate has a molecular weight of 376.41 g/mol, XLogP of 2.74, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(6-nitro-3-pyridinyl)-3-oxo-2,8-diazaspiro[4.5]decane-8-carboxylate is sourced from PubChem (CID 67356000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).