tert-butyl 4-(2-oxo-1H-pyridin-3-yl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate

C18H27N3O4 — CID 134394545

IUPACtert-butyl 4-(2-oxo-1H-pyridin-3-yl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)CN(c1ccc[nH]c1=O)CCO2
InChIInChI=1S/C18H27N3O4/c1-17(2,3)25-16(23)20-9-6-18(7-10-20)13-21(11-12-24-18)14-5-4-8-19-15(14)22/h4-5,8H,6-7,9-13H2,1-3H3,(H,19,22)
InChIKeyDETXJBOBAIVZNK-UHFFFAOYSA-N
MW349.43 g/mol
LogP1.98
Rot. Bonds1

About tert-butyl 4-(2-oxo-1H-pyridin-3-yl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate

tert-butyl 4-(2-oxo-1H-pyridin-3-yl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate (PubChem CID 134394545) has the molecular formula C18H27N3O4 and a molecular weight of 349.43 g/mol. Its IUPAC name is tert-butyl 4-(2-oxo-1H-pyridin-3-yl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(2-oxo-1H-pyridin-3-yl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate
PubChem CID134394545
Molecular FormulaC18H27N3O4
Molecular Weight349.43 g/mol
Exact Mass349.20
IUPAC Nametert-butyl 4-(2-oxo-1H-pyridin-3-yl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)CN(c1ccc[nH]c1=O)CCO2
InChIInChI=1S/C18H27N3O4/c1-17(2,3)25-16(23)20-9-6-18(7-10-20)13-21(11-12-24-18)14-5-4-8-19-15(14)22/h4-5,8H,6-7,9-13H2,1-3H3,(H,19,22)
InChIKeyDETXJBOBAIVZNK-UHFFFAOYSA-N
XLogP1.98
TPSA74.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2-oxo-1H-pyridin-3-yl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate?
The IUPAC name of tert-butyl 4-(2-oxo-1H-pyridin-3-yl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate (CID 134394545) is tert-butyl 4-(2-oxo-1H-pyridin-3-yl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate.
What is the SMILES notation for tert-butyl 4-(2-oxo-1H-pyridin-3-yl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate?
The canonical SMILES for tert-butyl 4-(2-oxo-1H-pyridin-3-yl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate is CC(C)(C)OC(=O)N1CCC2(CC1)CN(c1ccc[nH]c1=O)CCO2.
What is the InChIKey of tert-butyl 4-(2-oxo-1H-pyridin-3-yl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate?
The InChIKey is DETXJBOBAIVZNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O4/c1-17(2,3)25-16(23)20-9-6-18(7-10-20)13-21(11-12-24-18)14-5-4-8-19-15(14)22/h4-5,8H,6-7,9-13H2,1-3H3,(H,19,22).
What are the key properties of tert-butyl 4-(2-oxo-1H-pyridin-3-yl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate?
tert-butyl 4-(2-oxo-1H-pyridin-3-yl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate has a molecular weight of 349.43 g/mol, XLogP of 1.98, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2-oxo-1H-pyridin-3-yl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate is sourced from PubChem (CID 134394545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).