tert-butyl 3-[5-(2-oxo-1-oxa-3-azaspiro[4.5]decan-3-yl)pyrazin-2-yl]piperidine-1-carboxylate

C22H32N4O4 — CID 110099018

IUPACtert-butyl 3-[5-(2-oxo-1-oxa-3-azaspiro[4.5]decan-3-yl)pyrazin-2-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(c2cnc(N3CC4(CCCCC4)OC3=O)cn2)C1
InChIInChI=1S/C22H32N4O4/c1-21(2,3)29-19(27)25-11-7-8-16(14-25)17-12-24-18(13-23-17)26-15-22(30-20(26)28)9-5-4-6-10-22/h12-13,16H,4-11,14-15H2,1-3H3
InChIKeyWIBPTRAULXKBNN-UHFFFAOYSA-N
MW416.52 g/mol
LogP4.25
Rot. Bonds2

About tert-butyl 3-[5-(2-oxo-1-oxa-3-azaspiro[4.5]decan-3-yl)pyrazin-2-yl]piperidine-1-carboxylate

tert-butyl 3-[5-(2-oxo-1-oxa-3-azaspiro[4.5]decan-3-yl)pyrazin-2-yl]piperidine-1-carboxylate (PubChem CID 110099018) has the molecular formula C22H32N4O4 and a molecular weight of 416.52 g/mol. Its IUPAC name is tert-butyl 3-[5-(2-oxo-1-oxa-3-azaspiro[4.5]decan-3-yl)pyrazin-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[5-(2-oxo-1-oxa-3-azaspiro[4.5]decan-3-yl)pyrazin-2-yl]piperidine-1-carboxylate
PubChem CID110099018
Molecular FormulaC22H32N4O4
Molecular Weight416.52 g/mol
Exact Mass416.24
IUPAC Nametert-butyl 3-[5-(2-oxo-1-oxa-3-azaspiro[4.5]decan-3-yl)pyrazin-2-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(c2cnc(N3CC4(CCCCC4)OC3=O)cn2)C1
InChIInChI=1S/C22H32N4O4/c1-21(2,3)29-19(27)25-11-7-8-16(14-25)17-12-24-18(13-23-17)26-15-22(30-20(26)28)9-5-4-6-10-22/h12-13,16H,4-11,14-15H2,1-3H3
InChIKeyWIBPTRAULXKBNN-UHFFFAOYSA-N
XLogP4.25
TPSA84.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.52
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[5-(2-oxo-1-oxa-3-azaspiro[4.5]decan-3-yl)pyrazin-2-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[5-(2-oxo-1-oxa-3-azaspiro[4.5]decan-3-yl)pyrazin-2-yl]piperidine-1-carboxylate (CID 110099018) is tert-butyl 3-[5-(2-oxo-1-oxa-3-azaspiro[4.5]decan-3-yl)pyrazin-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[5-(2-oxo-1-oxa-3-azaspiro[4.5]decan-3-yl)pyrazin-2-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[5-(2-oxo-1-oxa-3-azaspiro[4.5]decan-3-yl)pyrazin-2-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(c2cnc(N3CC4(CCCCC4)OC3=O)cn2)C1.
What is the InChIKey of tert-butyl 3-[5-(2-oxo-1-oxa-3-azaspiro[4.5]decan-3-yl)pyrazin-2-yl]piperidine-1-carboxylate?
The InChIKey is WIBPTRAULXKBNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O4/c1-21(2,3)29-19(27)25-11-7-8-16(14-25)17-12-24-18(13-23-17)26-15-22(30-20(26)28)9-5-4-6-10-22/h12-13,16H,4-11,14-15H2,1-3H3.
What are the key properties of tert-butyl 3-[5-(2-oxo-1-oxa-3-azaspiro[4.5]decan-3-yl)pyrazin-2-yl]piperidine-1-carboxylate?
tert-butyl 3-[5-(2-oxo-1-oxa-3-azaspiro[4.5]decan-3-yl)pyrazin-2-yl]piperidine-1-carboxylate has a molecular weight of 416.52 g/mol, XLogP of 4.25, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[5-(2-oxo-1-oxa-3-azaspiro[4.5]decan-3-yl)pyrazin-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 110099018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).