tert-butyl 2-hydroxy-6-azaspiro[3.4]octane-6-carboxylate;ethane;sulfane

C14H29NO3S — CID 153377347

IUPACtert-butyl 2-hydroxy-6-azaspiro[3.4]octane-6-carboxylate;ethane;sulfane
SMILESCC.CC(C)(C)OC(=O)N1CCC2(CC(O)C2)C1.S
InChIInChI=1S/C12H21NO3.C2H6.H2S/c1-11(2,3)16-10(15)13-5-4-12(8-13)6-9(14)7-12;1-2;/h9,14H,4-8H2,1-3H3;1-2H3;1H2
InChIKeyXNRZBQZGIQGTOZ-UHFFFAOYSA-N
MW291.46 g/mol
LogP2.91
Rot. Bonds

About tert-butyl 2-hydroxy-6-azaspiro[3.4]octane-6-carboxylate;ethane;sulfane

tert-butyl 2-hydroxy-6-azaspiro[3.4]octane-6-carboxylate;ethane;sulfane (PubChem CID 153377347) has the molecular formula C14H29NO3S and a molecular weight of 291.46 g/mol. Its IUPAC name is tert-butyl 2-hydroxy-6-azaspiro[3.4]octane-6-carboxylate;ethane;sulfane.

Molecular Properties

Compound Nametert-butyl 2-hydroxy-6-azaspiro[3.4]octane-6-carboxylate;ethane;sulfane
PubChem CID153377347
Molecular FormulaC14H29NO3S
Molecular Weight291.46 g/mol
Exact Mass291.19
IUPAC Nametert-butyl 2-hydroxy-6-azaspiro[3.4]octane-6-carboxylate;ethane;sulfane
SMILESCC.CC(C)(C)OC(=O)N1CCC2(CC(O)C2)C1.S
InChIInChI=1S/C12H21NO3.C2H6.H2S/c1-11(2,3)16-10(15)13-5-4-12(8-13)6-9(14)7-12;1-2;/h9,14H,4-8H2,1-3H3;1-2H3;1H2
InChIKeyXNRZBQZGIQGTOZ-UHFFFAOYSA-N
XLogP2.91
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.46
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-hydroxy-6-azaspiro[3.4]octane-6-carboxylate;ethane;sulfane?
The IUPAC name of tert-butyl 2-hydroxy-6-azaspiro[3.4]octane-6-carboxylate;ethane;sulfane (CID 153377347) is tert-butyl 2-hydroxy-6-azaspiro[3.4]octane-6-carboxylate;ethane;sulfane.
What is the SMILES notation for tert-butyl 2-hydroxy-6-azaspiro[3.4]octane-6-carboxylate;ethane;sulfane?
The canonical SMILES for tert-butyl 2-hydroxy-6-azaspiro[3.4]octane-6-carboxylate;ethane;sulfane is CC.CC(C)(C)OC(=O)N1CCC2(CC(O)C2)C1.S.
What is the InChIKey of tert-butyl 2-hydroxy-6-azaspiro[3.4]octane-6-carboxylate;ethane;sulfane?
The InChIKey is XNRZBQZGIQGTOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO3.C2H6.H2S/c1-11(2,3)16-10(15)13-5-4-12(8-13)6-9(14)7-12;1-2;/h9,14H,4-8H2,1-3H3;1-2H3;1H2.
What are the key properties of tert-butyl 2-hydroxy-6-azaspiro[3.4]octane-6-carboxylate;ethane;sulfane?
tert-butyl 2-hydroxy-6-azaspiro[3.4]octane-6-carboxylate;ethane;sulfane has a molecular weight of 291.46 g/mol, XLogP of 2.91, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-hydroxy-6-azaspiro[3.4]octane-6-carboxylate;ethane;sulfane is sourced from PubChem (CID 153377347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).