tert-butyl 4-pyridin-4-yl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate

C18H27N3O3 — CID 134394486

IUPACtert-butyl 4-pyridin-4-yl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)CN(c1ccncc1)CCO2
InChIInChI=1S/C18H27N3O3/c1-17(2,3)24-16(22)20-10-6-18(7-11-20)14-21(12-13-23-18)15-4-8-19-9-5-15/h4-5,8-9H,6-7,10-14H2,1-3H3
InChIKeyOHYTWMXAPBZVAT-UHFFFAOYSA-N
MW333.43 g/mol
LogP2.69
Rot. Bonds1

About tert-butyl 4-pyridin-4-yl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate

tert-butyl 4-pyridin-4-yl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate (PubChem CID 134394486) has the molecular formula C18H27N3O3 and a molecular weight of 333.43 g/mol. Its IUPAC name is tert-butyl 4-pyridin-4-yl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-pyridin-4-yl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate
PubChem CID134394486
Molecular FormulaC18H27N3O3
Molecular Weight333.43 g/mol
Exact Mass333.21
IUPAC Nametert-butyl 4-pyridin-4-yl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)CN(c1ccncc1)CCO2
InChIInChI=1S/C18H27N3O3/c1-17(2,3)24-16(22)20-10-6-18(7-11-20)14-21(12-13-23-18)15-4-8-19-9-5-15/h4-5,8-9H,6-7,10-14H2,1-3H3
InChIKeyOHYTWMXAPBZVAT-UHFFFAOYSA-N
XLogP2.69
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 4-(3-nitro-2-pyridinyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate
CID 134394499
tert-butyl 4-(pyridine-2-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate
CID 118570228
tert-butyl 4-(oxan-4-yl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate
CID 169160969
tert-butyl 4-propan-2-ylsulfanyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate
CID 134424896
tert-butyl 4-(2,2,2-trifluoroethyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate
CID 151011850
tert-butyl 2,9-diazaspiro[5.5]undecane-9-carboxylate;2-pyridin-4-yl-2,9-diazaspiro[5.5]undecane-9-carboxylic acid
CID 66700987
tert-butyl 9-oxo-1-oxa-4-azaspiro[5.5]undecane-4-carboxylate
CID 71305766
tert-butyl 4-hydroxy-4-(2-pyridin-4-ylethenyl)piperidine-1-carboxylate
CID 67217796
1-O-tert-butyl 4-O-ethyl 4-pyridin-4-ylpiperidine-1,4-dicarboxylate
CID 58993693
tert-butyl 4-oxospiro[3H-pyrano[2,3-c]pyridine-2,4'-piperidine]-1'-carboxylate
CID 126638043
tert-butyl 4,4-difluoro-1-oxa-9-azaspiro[5.5]undecane-9-carboxylate
CID 171919158
tert-butyl 4-[1-(cyclopropylmethyl)pyrazole-3-carbonyl]-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate
CID 134394709

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-pyridin-4-yl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate?
The IUPAC name of tert-butyl 4-pyridin-4-yl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate (CID 134394486) is tert-butyl 4-pyridin-4-yl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate.
What is the SMILES notation for tert-butyl 4-pyridin-4-yl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate?
The canonical SMILES for tert-butyl 4-pyridin-4-yl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate is CC(C)(C)OC(=O)N1CCC2(CC1)CN(c1ccncc1)CCO2.
What is the InChIKey of tert-butyl 4-pyridin-4-yl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate?
The InChIKey is OHYTWMXAPBZVAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O3/c1-17(2,3)24-16(22)20-10-6-18(7-11-20)14-21(12-13-23-18)15-4-8-19-9-5-15/h4-5,8-9H,6-7,10-14H2,1-3H3.
What are the key properties of tert-butyl 4-pyridin-4-yl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate?
tert-butyl 4-pyridin-4-yl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate has a molecular weight of 333.43 g/mol, XLogP of 2.69, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-pyridin-4-yl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate is sourced from PubChem (CID 134394486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).