tert-butyl 2-(6-nitro-3-pyridinyl)-1-oxo-2,9-diazaspiro[5.5]undecane-9-carboxylate

C19H26N4O5 — CID 67355702

IUPACtert-butyl 2-(6-nitro-3-pyridinyl)-1-oxo-2,9-diazaspiro[5.5]undecane-9-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CCCN(c3ccc([N+](=O)[O-])nc3)C2=O)CC1
InChIInChI=1S/C19H26N4O5/c1-18(2,3)28-17(25)21-11-8-19(9-12-21)7-4-10-22(16(19)24)14-5-6-15(20-13-14)23(26)27/h5-6,13H,4,7-12H2,1-3H3
InChIKeyQOQHXJPJXOPAQH-UHFFFAOYSA-N
MW390.44 g/mol
LogP3.13
Rot. Bonds2

About tert-butyl 2-(6-nitro-3-pyridinyl)-1-oxo-2,9-diazaspiro[5.5]undecane-9-carboxylate

tert-butyl 2-(6-nitro-3-pyridinyl)-1-oxo-2,9-diazaspiro[5.5]undecane-9-carboxylate (PubChem CID 67355702) has the molecular formula C19H26N4O5 and a molecular weight of 390.44 g/mol. Its IUPAC name is tert-butyl 2-(6-nitro-3-pyridinyl)-1-oxo-2,9-diazaspiro[5.5]undecane-9-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(6-nitro-3-pyridinyl)-1-oxo-2,9-diazaspiro[5.5]undecane-9-carboxylate
PubChem CID67355702
Molecular FormulaC19H26N4O5
Molecular Weight390.44 g/mol
Exact Mass390.19
IUPAC Nametert-butyl 2-(6-nitro-3-pyridinyl)-1-oxo-2,9-diazaspiro[5.5]undecane-9-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CCCN(c3ccc([N+](=O)[O-])nc3)C2=O)CC1
InChIInChI=1S/C19H26N4O5/c1-18(2,3)28-17(25)21-11-8-19(9-12-21)7-4-10-22(16(19)24)14-5-6-15(20-13-14)23(26)27/h5-6,13H,4,7-12H2,1-3H3
InChIKeyQOQHXJPJXOPAQH-UHFFFAOYSA-N
XLogP3.13
TPSA105.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 53.13
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)-1-oxo-2,9-diazaspiro[5.5]undecane-9-carboxylate?
The IUPAC name of tert-butyl 2-(6-nitro-3-pyridinyl)-1-oxo-2,9-diazaspiro[5.5]undecane-9-carboxylate (CID 67355702) is tert-butyl 2-(6-nitro-3-pyridinyl)-1-oxo-2,9-diazaspiro[5.5]undecane-9-carboxylate.
What is the SMILES notation for tert-butyl 2-(6-nitro-3-pyridinyl)-1-oxo-2,9-diazaspiro[5.5]undecane-9-carboxylate?
The canonical SMILES for tert-butyl 2-(6-nitro-3-pyridinyl)-1-oxo-2,9-diazaspiro[5.5]undecane-9-carboxylate is CC(C)(C)OC(=O)N1CCC2(CCCN(c3ccc([N+](=O)[O-])nc3)C2=O)CC1.
What is the InChIKey of tert-butyl 2-(6-nitro-3-pyridinyl)-1-oxo-2,9-diazaspiro[5.5]undecane-9-carboxylate?
The InChIKey is QOQHXJPJXOPAQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O5/c1-18(2,3)28-17(25)21-11-8-19(9-12-21)7-4-10-22(16(19)24)14-5-6-15(20-13-14)23(26)27/h5-6,13H,4,7-12H2,1-3H3.
What are the key properties of tert-butyl 2-(6-nitro-3-pyridinyl)-1-oxo-2,9-diazaspiro[5.5]undecane-9-carboxylate?
tert-butyl 2-(6-nitro-3-pyridinyl)-1-oxo-2,9-diazaspiro[5.5]undecane-9-carboxylate has a molecular weight of 390.44 g/mol, XLogP of 3.13, 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)-1-oxo-2,9-diazaspiro[5.5]undecane-9-carboxylate is sourced from PubChem (CID 67355702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).