(2S,3R)-2-(5-acetyl-3-oxo-2,5-diazaspiro[3.4]octan-2-yl)-3-hydroxybutanoic acid

C12H18N2O5 — CID 90329986

IUPAC(2S,3R)-2-(5-acetyl-3-oxo-2,5-diazaspiro[3.4]octan-2-yl)-3-hydroxybutanoic acid
SMILESCC(=O)N1CCCC12CN([C@H](C(=O)O)[C@@H](C)O)C2=O
InChIInChI=1S/C12H18N2O5/c1-7(15)9(10(17)18)13-6-12(11(13)19)4-3-5-14(12)8(2)16/h7,9,15H,3-6H2,1-2H3,(H,17,18)/t7-,9+,12?/m1/s1
InChIKeyLWEBFHIJTHYLOM-ZYKPYLKRSA-N
MW270.28 g/mol
LogP-0.96
Rot. Bonds3

About (2S,3R)-2-(5-acetyl-3-oxo-2,5-diazaspiro[3.4]octan-2-yl)-3-hydroxybutanoic acid

(2S,3R)-2-(5-acetyl-3-oxo-2,5-diazaspiro[3.4]octan-2-yl)-3-hydroxybutanoic acid (PubChem CID 90329986) has the molecular formula C12H18N2O5 and a molecular weight of 270.28 g/mol. Its IUPAC name is (2S,3R)-2-(5-acetyl-3-oxo-2,5-diazaspiro[3.4]octan-2-yl)-3-hydroxybutanoic acid.

Molecular Properties

Compound Name(2S,3R)-2-(5-acetyl-3-oxo-2,5-diazaspiro[3.4]octan-2-yl)-3-hydroxybutanoic acid
PubChem CID90329986
Molecular FormulaC12H18N2O5
Molecular Weight270.28 g/mol
Exact Mass270.12
IUPAC Name(2S,3R)-2-(5-acetyl-3-oxo-2,5-diazaspiro[3.4]octan-2-yl)-3-hydroxybutanoic acid
SMILESCC(=O)N1CCCC12CN([C@H](C(=O)O)[C@@H](C)O)C2=O
InChIInChI=1S/C12H18N2O5/c1-7(15)9(10(17)18)13-6-12(11(13)19)4-3-5-14(12)8(2)16/h7,9,15H,3-6H2,1-2H3,(H,17,18)/t7-,9+,12?/m1/s1
InChIKeyLWEBFHIJTHYLOM-ZYKPYLKRSA-N
XLogP-0.96
TPSA98.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.28
LogP ≤ 5-0.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-(5-acetyl-3-oxo-2,5-diazaspiro[3.4]octan-2-yl)-3-hydroxybutanoic acid?
The IUPAC name of (2S,3R)-2-(5-acetyl-3-oxo-2,5-diazaspiro[3.4]octan-2-yl)-3-hydroxybutanoic acid (CID 90329986) is (2S,3R)-2-(5-acetyl-3-oxo-2,5-diazaspiro[3.4]octan-2-yl)-3-hydroxybutanoic acid.
What is the SMILES notation for (2S,3R)-2-(5-acetyl-3-oxo-2,5-diazaspiro[3.4]octan-2-yl)-3-hydroxybutanoic acid?
The canonical SMILES for (2S,3R)-2-(5-acetyl-3-oxo-2,5-diazaspiro[3.4]octan-2-yl)-3-hydroxybutanoic acid is CC(=O)N1CCCC12CN([C@H](C(=O)O)[C@@H](C)O)C2=O.
What is the InChIKey of (2S,3R)-2-(5-acetyl-3-oxo-2,5-diazaspiro[3.4]octan-2-yl)-3-hydroxybutanoic acid?
The InChIKey is LWEBFHIJTHYLOM-ZYKPYLKRSA-N. The full InChI is InChI=1S/C12H18N2O5/c1-7(15)9(10(17)18)13-6-12(11(13)19)4-3-5-14(12)8(2)16/h7,9,15H,3-6H2,1-2H3,(H,17,18)/t7-,9+,12?/m1/s1.
What are the key properties of (2S,3R)-2-(5-acetyl-3-oxo-2,5-diazaspiro[3.4]octan-2-yl)-3-hydroxybutanoic acid?
(2S,3R)-2-(5-acetyl-3-oxo-2,5-diazaspiro[3.4]octan-2-yl)-3-hydroxybutanoic acid has a molecular weight of 270.28 g/mol, XLogP of -0.96, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-(5-acetyl-3-oxo-2,5-diazaspiro[3.4]octan-2-yl)-3-hydroxybutanoic acid is sourced from PubChem (CID 90329986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).