tert-butyl 4-(1-oxa-8-azaspiro[4.5]decan-3-yl)piperazine-1-carboxylate

C17H31N3O3 — CID 171767821

IUPACtert-butyl 4-(1-oxa-8-azaspiro[4.5]decan-3-yl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C2COC3(CCNCC3)C2)CC1
InChIInChI=1S/C17H31N3O3/c1-16(2,3)23-15(21)20-10-8-19(9-11-20)14-12-17(22-13-14)4-6-18-7-5-17/h14,18H,4-13H2,1-3H3
InChIKeyVQERRRMYRFRTCY-UHFFFAOYSA-N
MW325.45 g/mol
LogP1.45
Rot. Bonds1

About tert-butyl 4-(1-oxa-8-azaspiro[4.5]decan-3-yl)piperazine-1-carboxylate

tert-butyl 4-(1-oxa-8-azaspiro[4.5]decan-3-yl)piperazine-1-carboxylate (PubChem CID 171767821) has the molecular formula C17H31N3O3 and a molecular weight of 325.45 g/mol. Its IUPAC name is tert-butyl 4-(1-oxa-8-azaspiro[4.5]decan-3-yl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(1-oxa-8-azaspiro[4.5]decan-3-yl)piperazine-1-carboxylate
PubChem CID171767821
Molecular FormulaC17H31N3O3
Molecular Weight325.45 g/mol
Exact Mass325.24
IUPAC Nametert-butyl 4-(1-oxa-8-azaspiro[4.5]decan-3-yl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C2COC3(CCNCC3)C2)CC1
InChIInChI=1S/C17H31N3O3/c1-16(2,3)23-15(21)20-10-8-19(9-11-20)14-12-17(22-13-14)4-6-18-7-5-17/h14,18H,4-13H2,1-3H3
InChIKeyVQERRRMYRFRTCY-UHFFFAOYSA-N
XLogP1.45
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.45
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 3-(2-oxa-7-azaspiro[4.4]nonan-7-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate;3-(2-oxa-7-azaspiro[4.4]nonan-7-yl)-1-oxa-8-azaspiro[4.5]decane;hydrochloride
CID 175929643
1-[4-(1-oxa-8-azaspiro[4.5]decan-3-yl)-1,4-diazepan-1-yl]ethanone;dihydrochloride
CID 17088050
tert-butyl (3S)-3-bromo-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
CID 41417340
tert-butyl 4-piperazin-1-ylpiperidine-1-carboxylate;dihydrochloride
CID 68579096
tert-butyl 4-[4-(oxetan-3-yl)piperazin-1-yl]piperidine-1-carboxylate
CID 146498115
tert-butyl 1,4,7,10-tetrazacyclododecane-1-carboxylate
CID 57428961
tert-butyl piperazine-1-carboxylate;methane
CID 174471990
tert-butyl 4-cyclohexylpiperazine-1-carboxylate
CID 57478584
tert-butyl 4-piperidin-3-yl-1,4-diazepane-1-carboxylate
CID 82564765
tert-butyl 3-fluoro-1-oxa-9-azaspiro[4.6]undecane-9-carboxylate
CID 155896173
tert-butyl piperazine-1-carboxylate;nitroxyl
CID 172741064
tert-butyl 4,4-bis(hydroxymethyl)piperidine-1-carboxylate;[4-(hydroxymethyl)piperidin-4-yl]methanol
CID 161037215

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(1-oxa-8-azaspiro[4.5]decan-3-yl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(1-oxa-8-azaspiro[4.5]decan-3-yl)piperazine-1-carboxylate (CID 171767821) is tert-butyl 4-(1-oxa-8-azaspiro[4.5]decan-3-yl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(1-oxa-8-azaspiro[4.5]decan-3-yl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(1-oxa-8-azaspiro[4.5]decan-3-yl)piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C2COC3(CCNCC3)C2)CC1.
What is the InChIKey of tert-butyl 4-(1-oxa-8-azaspiro[4.5]decan-3-yl)piperazine-1-carboxylate?
The InChIKey is VQERRRMYRFRTCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N3O3/c1-16(2,3)23-15(21)20-10-8-19(9-11-20)14-12-17(22-13-14)4-6-18-7-5-17/h14,18H,4-13H2,1-3H3.
What are the key properties of tert-butyl 4-(1-oxa-8-azaspiro[4.5]decan-3-yl)piperazine-1-carboxylate?
tert-butyl 4-(1-oxa-8-azaspiro[4.5]decan-3-yl)piperazine-1-carboxylate has a molecular weight of 325.45 g/mol, XLogP of 1.45, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(1-oxa-8-azaspiro[4.5]decan-3-yl)piperazine-1-carboxylate is sourced from PubChem (CID 171767821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).