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

C19H26N4O4 — CID 88913265

IUPACtert-butyl 2-(6-nitroso-3-pyridinyl)-1-oxo-2,9-diazaspiro[5.5]undecane-9-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CCCN(c3ccc(N=O)nc3)C2=O)CC1
InChIInChI=1S/C19H26N4O4/c1-18(2,3)27-17(25)22-11-8-19(9-12-22)7-4-10-23(16(19)24)14-5-6-15(21-26)20-13-14/h5-6,13H,4,7-12H2,1-3H3
InChIKeyIFAWYCWZSFHWND-UHFFFAOYSA-N
MW374.44 g/mol
LogP3.62
Rot. Bonds2

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

tert-butyl 2-(6-nitroso-3-pyridinyl)-1-oxo-2,9-diazaspiro[5.5]undecane-9-carboxylate (PubChem CID 88913265) has the molecular formula C19H26N4O4 and a molecular weight of 374.44 g/mol. Its IUPAC name is tert-butyl 2-(6-nitroso-3-pyridinyl)-1-oxo-2,9-diazaspiro[5.5]undecane-9-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(6-nitroso-3-pyridinyl)-1-oxo-2,9-diazaspiro[5.5]undecane-9-carboxylate
PubChem CID88913265
Molecular FormulaC19H26N4O4
Molecular Weight374.44 g/mol
Exact Mass374.20
IUPAC Nametert-butyl 2-(6-nitroso-3-pyridinyl)-1-oxo-2,9-diazaspiro[5.5]undecane-9-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CCCN(c3ccc(N=O)nc3)C2=O)CC1
InChIInChI=1S/C19H26N4O4/c1-18(2,3)27-17(25)22-11-8-19(9-12-22)7-4-10-23(16(19)24)14-5-6-15(21-26)20-13-14/h5-6,13H,4,7-12H2,1-3H3
InChIKeyIFAWYCWZSFHWND-UHFFFAOYSA-N
XLogP3.62
TPSA92.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(6-nitroso-3-pyridinyl)-1-oxo-2,9-diazaspiro[5.5]undecane-9-carboxylate?
The IUPAC name of tert-butyl 2-(6-nitroso-3-pyridinyl)-1-oxo-2,9-diazaspiro[5.5]undecane-9-carboxylate (CID 88913265) is tert-butyl 2-(6-nitroso-3-pyridinyl)-1-oxo-2,9-diazaspiro[5.5]undecane-9-carboxylate.
What is the SMILES notation for tert-butyl 2-(6-nitroso-3-pyridinyl)-1-oxo-2,9-diazaspiro[5.5]undecane-9-carboxylate?
The canonical SMILES for tert-butyl 2-(6-nitroso-3-pyridinyl)-1-oxo-2,9-diazaspiro[5.5]undecane-9-carboxylate is CC(C)(C)OC(=O)N1CCC2(CCCN(c3ccc(N=O)nc3)C2=O)CC1.
What is the InChIKey of tert-butyl 2-(6-nitroso-3-pyridinyl)-1-oxo-2,9-diazaspiro[5.5]undecane-9-carboxylate?
The InChIKey is IFAWYCWZSFHWND-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O4/c1-18(2,3)27-17(25)22-11-8-19(9-12-22)7-4-10-23(16(19)24)14-5-6-15(21-26)20-13-14/h5-6,13H,4,7-12H2,1-3H3.
What are the key properties of tert-butyl 2-(6-nitroso-3-pyridinyl)-1-oxo-2,9-diazaspiro[5.5]undecane-9-carboxylate?
tert-butyl 2-(6-nitroso-3-pyridinyl)-1-oxo-2,9-diazaspiro[5.5]undecane-9-carboxylate has a molecular weight of 374.44 g/mol, XLogP of 3.62, 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-nitroso-3-pyridinyl)-1-oxo-2,9-diazaspiro[5.5]undecane-9-carboxylate is sourced from PubChem (CID 88913265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).