(5S,6R)-2-tert-butyl-6-hydroxy-3-oxa-1-azaspiro[4.5]dec-1-en-4-one

C12H19NO3 — CID 102024107

IUPAC(5S,6R)-2-tert-butyl-6-hydroxy-3-oxa-1-azaspiro[4.5]dec-1-en-4-one
SMILESCC(C)(C)C1=N[C@]2(CCCC[C@H]2O)C(=O)O1
InChIInChI=1S/C12H19NO3/c1-11(2,3)9-13-12(10(15)16-9)7-5-4-6-8(12)14/h8,14H,4-7H2,1-3H3/t8-,12+/m1/s1
InChIKeyANBRMYUTMGZJAB-PELKAZGASA-N
MW225.29 g/mol
LogP1.66
Rot. Bonds

About (5S,6R)-2-tert-butyl-6-hydroxy-3-oxa-1-azaspiro[4.5]dec-1-en-4-one

(5S,6R)-2-tert-butyl-6-hydroxy-3-oxa-1-azaspiro[4.5]dec-1-en-4-one (PubChem CID 102024107) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is (5S,6R)-2-tert-butyl-6-hydroxy-3-oxa-1-azaspiro[4.5]dec-1-en-4-one.

Molecular Properties

Compound Name(5S,6R)-2-tert-butyl-6-hydroxy-3-oxa-1-azaspiro[4.5]dec-1-en-4-one
PubChem CID102024107
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Name(5S,6R)-2-tert-butyl-6-hydroxy-3-oxa-1-azaspiro[4.5]dec-1-en-4-one
SMILESCC(C)(C)C1=N[C@]2(CCCC[C@H]2O)C(=O)O1
InChIInChI=1S/C12H19NO3/c1-11(2,3)9-13-12(10(15)16-9)7-5-4-6-8(12)14/h8,14H,4-7H2,1-3H3/t8-,12+/m1/s1
InChIKeyANBRMYUTMGZJAB-PELKAZGASA-N
XLogP1.66
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5S,6R)-2-tert-butyl-6-hydroxy-3-oxa-1-azaspiro[4.5]dec-1-en-4-one?
The IUPAC name of (5S,6R)-2-tert-butyl-6-hydroxy-3-oxa-1-azaspiro[4.5]dec-1-en-4-one (CID 102024107) is (5S,6R)-2-tert-butyl-6-hydroxy-3-oxa-1-azaspiro[4.5]dec-1-en-4-one.
What is the SMILES notation for (5S,6R)-2-tert-butyl-6-hydroxy-3-oxa-1-azaspiro[4.5]dec-1-en-4-one?
The canonical SMILES for (5S,6R)-2-tert-butyl-6-hydroxy-3-oxa-1-azaspiro[4.5]dec-1-en-4-one is CC(C)(C)C1=N[C@]2(CCCC[C@H]2O)C(=O)O1.
What is the InChIKey of (5S,6R)-2-tert-butyl-6-hydroxy-3-oxa-1-azaspiro[4.5]dec-1-en-4-one?
The InChIKey is ANBRMYUTMGZJAB-PELKAZGASA-N. The full InChI is InChI=1S/C12H19NO3/c1-11(2,3)9-13-12(10(15)16-9)7-5-4-6-8(12)14/h8,14H,4-7H2,1-3H3/t8-,12+/m1/s1.
What are the key properties of (5S,6R)-2-tert-butyl-6-hydroxy-3-oxa-1-azaspiro[4.5]dec-1-en-4-one?
(5S,6R)-2-tert-butyl-6-hydroxy-3-oxa-1-azaspiro[4.5]dec-1-en-4-one has a molecular weight of 225.29 g/mol, XLogP of 1.66, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6R)-2-tert-butyl-6-hydroxy-3-oxa-1-azaspiro[4.5]dec-1-en-4-one is sourced from PubChem (CID 102024107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).