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

C19H28N4O4 — CID 129276763

IUPACtert-butyl 9-(6-nitro-3-pyridinyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)CCN(c1ccc([N+](=O)[O-])nc1)CC2
InChIInChI=1S/C19H28N4O4/c1-18(2,3)27-17(24)22-12-8-19(9-13-22)6-10-21(11-7-19)15-4-5-16(20-14-15)23(25)26/h4-5,14H,6-13H2,1-3H3
InChIKeyNJSCRRUCIYJKOB-UHFFFAOYSA-N
MW376.46 g/mol
LogP3.61
Rot. Bonds2

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

tert-butyl 9-(6-nitro-3-pyridinyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate (PubChem CID 129276763) has the molecular formula C19H28N4O4 and a molecular weight of 376.46 g/mol. Its IUPAC name is tert-butyl 9-(6-nitro-3-pyridinyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 9-(6-nitro-3-pyridinyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate
PubChem CID129276763
Molecular FormulaC19H28N4O4
Molecular Weight376.46 g/mol
Exact Mass376.21
IUPAC Nametert-butyl 9-(6-nitro-3-pyridinyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)CCN(c1ccc([N+](=O)[O-])nc1)CC2
InChIInChI=1S/C19H28N4O4/c1-18(2,3)27-17(24)22-12-8-19(9-13-22)6-10-21(11-7-19)15-4-5-16(20-14-15)23(25)26/h4-5,14H,6-13H2,1-3H3
InChIKeyNJSCRRUCIYJKOB-UHFFFAOYSA-N
XLogP3.61
TPSA88.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 53.61
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'}

Analyze tert-butyl 9-(6-nitro-3-pyridinyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 9-(6-nitro-3-pyridinyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate?
The IUPAC name of tert-butyl 9-(6-nitro-3-pyridinyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate (CID 129276763) is tert-butyl 9-(6-nitro-3-pyridinyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate.
What is the SMILES notation for tert-butyl 9-(6-nitro-3-pyridinyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate?
The canonical SMILES for tert-butyl 9-(6-nitro-3-pyridinyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate is CC(C)(C)OC(=O)N1CCC2(CC1)CCN(c1ccc([N+](=O)[O-])nc1)CC2.
What is the InChIKey of tert-butyl 9-(6-nitro-3-pyridinyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate?
The InChIKey is NJSCRRUCIYJKOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O4/c1-18(2,3)27-17(24)22-12-8-19(9-13-22)6-10-21(11-7-19)15-4-5-16(20-14-15)23(25)26/h4-5,14H,6-13H2,1-3H3.
What are the key properties of tert-butyl 9-(6-nitro-3-pyridinyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate?
tert-butyl 9-(6-nitro-3-pyridinyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate has a molecular weight of 376.46 g/mol, XLogP of 3.61, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 9-(6-nitro-3-pyridinyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate is sourced from PubChem (CID 129276763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).