(2S,3R)-3-hydroxy-2-(7-methyl-3-oxo-2-azaspiro[3.5]nonan-2-yl)butanoic acid

C13H21NO4 — CID 134231155

IUPAC(2S,3R)-3-hydroxy-2-(7-methyl-3-oxo-2-azaspiro[3.5]nonan-2-yl)butanoic acid
SMILESCC1CCC2(CC1)CN([C@H](C(=O)O)[C@@H](C)O)C2=O
InChIInChI=1S/C13H21NO4/c1-8-3-5-13(6-4-8)7-14(12(13)18)10(9(2)15)11(16)17/h8-10,15H,3-7H2,1-2H3,(H,16,17)/t8?,9-,10+,13?/m1/s1
InChIKeyPIJDDQNHGLHXPB-YZOMMJAFSA-N
MW255.31 g/mol
LogP0.86
Rot. Bonds3

About (2S,3R)-3-hydroxy-2-(7-methyl-3-oxo-2-azaspiro[3.5]nonan-2-yl)butanoic acid

(2S,3R)-3-hydroxy-2-(7-methyl-3-oxo-2-azaspiro[3.5]nonan-2-yl)butanoic acid (PubChem CID 134231155) has the molecular formula C13H21NO4 and a molecular weight of 255.31 g/mol. Its IUPAC name is (2S,3R)-3-hydroxy-2-(7-methyl-3-oxo-2-azaspiro[3.5]nonan-2-yl)butanoic acid.

Molecular Properties

Compound Name(2S,3R)-3-hydroxy-2-(7-methyl-3-oxo-2-azaspiro[3.5]nonan-2-yl)butanoic acid
PubChem CID134231155
Molecular FormulaC13H21NO4
Molecular Weight255.31 g/mol
Exact Mass255.15
IUPAC Name(2S,3R)-3-hydroxy-2-(7-methyl-3-oxo-2-azaspiro[3.5]nonan-2-yl)butanoic acid
SMILESCC1CCC2(CC1)CN([C@H](C(=O)O)[C@@H](C)O)C2=O
InChIInChI=1S/C13H21NO4/c1-8-3-5-13(6-4-8)7-14(12(13)18)10(9(2)15)11(16)17/h8-10,15H,3-7H2,1-2H3,(H,16,17)/t8?,9-,10+,13?/m1/s1
InChIKeyPIJDDQNHGLHXPB-YZOMMJAFSA-N
XLogP0.86
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.31
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-hydroxy-2-(7-methyl-3-oxo-2-azaspiro[3.5]nonan-2-yl)butanoic acid?
The IUPAC name of (2S,3R)-3-hydroxy-2-(7-methyl-3-oxo-2-azaspiro[3.5]nonan-2-yl)butanoic acid (CID 134231155) is (2S,3R)-3-hydroxy-2-(7-methyl-3-oxo-2-azaspiro[3.5]nonan-2-yl)butanoic acid.
What is the SMILES notation for (2S,3R)-3-hydroxy-2-(7-methyl-3-oxo-2-azaspiro[3.5]nonan-2-yl)butanoic acid?
The canonical SMILES for (2S,3R)-3-hydroxy-2-(7-methyl-3-oxo-2-azaspiro[3.5]nonan-2-yl)butanoic acid is CC1CCC2(CC1)CN([C@H](C(=O)O)[C@@H](C)O)C2=O.
What is the InChIKey of (2S,3R)-3-hydroxy-2-(7-methyl-3-oxo-2-azaspiro[3.5]nonan-2-yl)butanoic acid?
The InChIKey is PIJDDQNHGLHXPB-YZOMMJAFSA-N. The full InChI is InChI=1S/C13H21NO4/c1-8-3-5-13(6-4-8)7-14(12(13)18)10(9(2)15)11(16)17/h8-10,15H,3-7H2,1-2H3,(H,16,17)/t8?,9-,10+,13?/m1/s1.
What are the key properties of (2S,3R)-3-hydroxy-2-(7-methyl-3-oxo-2-azaspiro[3.5]nonan-2-yl)butanoic acid?
(2S,3R)-3-hydroxy-2-(7-methyl-3-oxo-2-azaspiro[3.5]nonan-2-yl)butanoic acid has a molecular weight of 255.31 g/mol, XLogP of 0.86, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-hydroxy-2-(7-methyl-3-oxo-2-azaspiro[3.5]nonan-2-yl)butanoic acid is sourced from PubChem (CID 134231155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).