tert-butyl 1-thia-8,16-diazaspiro[4.12]heptadecane-15-carboxylate

C19H36N2O2S — CID 141027702

IUPACtert-butyl 1-thia-8,16-diazaspiro[4.12]heptadecane-15-carboxylate
SMILESCC(C)(C)OC(=O)C1CCCCCCNCCC2(CCCS2)CN1
InChIInChI=1S/C19H36N2O2S/c1-18(2,3)23-17(22)16-9-6-4-5-7-12-20-13-11-19(15-21-16)10-8-14-24-19/h16,20-21H,4-15H2,1-3H3
InChIKeyHSUBRHUDTCJOJY-UHFFFAOYSA-N
MW356.58 g/mol
LogP3.50
Rot. Bonds1

About tert-butyl 1-thia-8,16-diazaspiro[4.12]heptadecane-15-carboxylate

tert-butyl 1-thia-8,16-diazaspiro[4.12]heptadecane-15-carboxylate (PubChem CID 141027702) has the molecular formula C19H36N2O2S and a molecular weight of 356.58 g/mol. Its IUPAC name is tert-butyl 1-thia-8,16-diazaspiro[4.12]heptadecane-15-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-thia-8,16-diazaspiro[4.12]heptadecane-15-carboxylate
PubChem CID141027702
Molecular FormulaC19H36N2O2S
Molecular Weight356.58 g/mol
Exact Mass356.25
IUPAC Nametert-butyl 1-thia-8,16-diazaspiro[4.12]heptadecane-15-carboxylate
SMILESCC(C)(C)OC(=O)C1CCCCCCNCCC2(CCCS2)CN1
InChIInChI=1S/C19H36N2O2S/c1-18(2,3)23-17(22)16-9-6-4-5-7-12-20-13-11-19(15-21-16)10-8-14-24-19/h16,20-21H,4-15H2,1-3H3
InChIKeyHSUBRHUDTCJOJY-UHFFFAOYSA-N
XLogP3.50
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.58
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-thia-8,16-diazaspiro[4.12]heptadecane-15-carboxylate?
The IUPAC name of tert-butyl 1-thia-8,16-diazaspiro[4.12]heptadecane-15-carboxylate (CID 141027702) is tert-butyl 1-thia-8,16-diazaspiro[4.12]heptadecane-15-carboxylate.
What is the SMILES notation for tert-butyl 1-thia-8,16-diazaspiro[4.12]heptadecane-15-carboxylate?
The canonical SMILES for tert-butyl 1-thia-8,16-diazaspiro[4.12]heptadecane-15-carboxylate is CC(C)(C)OC(=O)C1CCCCCCNCCC2(CCCS2)CN1.
What is the InChIKey of tert-butyl 1-thia-8,16-diazaspiro[4.12]heptadecane-15-carboxylate?
The InChIKey is HSUBRHUDTCJOJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36N2O2S/c1-18(2,3)23-17(22)16-9-6-4-5-7-12-20-13-11-19(15-21-16)10-8-14-24-19/h16,20-21H,4-15H2,1-3H3.
What are the key properties of tert-butyl 1-thia-8,16-diazaspiro[4.12]heptadecane-15-carboxylate?
tert-butyl 1-thia-8,16-diazaspiro[4.12]heptadecane-15-carboxylate has a molecular weight of 356.58 g/mol, XLogP of 3.50, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-thia-8,16-diazaspiro[4.12]heptadecane-15-carboxylate is sourced from PubChem (CID 141027702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).