(2S,3R,6S)-4-oxo-5-azaspiro[2.4]heptane-2,6-dicarboxylic acid

C8H9NO5 — CID 135393136

IUPAC(2S,3R,6S)-4-oxo-5-azaspiro[2.4]heptane-2,6-dicarboxylic acid
SMILESO=C(O)[C@@H]1C[C@@]2(C[C@@H]2C(=O)O)C(=O)N1
InChIInChI=1S/C8H9NO5/c10-5(11)3-1-8(3)2-4(6(12)13)9-7(8)14/h3-4H,1-2H2,(H,9,14)(H,10,11)(H,12,13)/t3-,4+,8-/m1/s1
InChIKeyYHTGTLBMYQVROO-PDJPSNROSA-N
MW199.16 g/mol
LogP-0.95
Rot. Bonds2

About (2S,3R,6S)-4-oxo-5-azaspiro[2.4]heptane-2,6-dicarboxylic acid

(2S,3R,6S)-4-oxo-5-azaspiro[2.4]heptane-2,6-dicarboxylic acid (PubChem CID 135393136) has the molecular formula C8H9NO5 and a molecular weight of 199.16 g/mol. Its IUPAC name is (2S,3R,6S)-4-oxo-5-azaspiro[2.4]heptane-2,6-dicarboxylic acid.

Molecular Properties

Compound Name(2S,3R,6S)-4-oxo-5-azaspiro[2.4]heptane-2,6-dicarboxylic acid
PubChem CID135393136
Molecular FormulaC8H9NO5
Molecular Weight199.16 g/mol
Exact Mass199.05
IUPAC Name(2S,3R,6S)-4-oxo-5-azaspiro[2.4]heptane-2,6-dicarboxylic acid
SMILESO=C(O)[C@@H]1C[C@@]2(C[C@@H]2C(=O)O)C(=O)N1
InChIInChI=1S/C8H9NO5/c10-5(11)3-1-8(3)2-4(6(12)13)9-7(8)14/h3-4H,1-2H2,(H,9,14)(H,10,11)(H,12,13)/t3-,4+,8-/m1/s1
InChIKeyYHTGTLBMYQVROO-PDJPSNROSA-N
XLogP-0.95
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.16
LogP ≤ 5-0.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,6S)-4-oxo-5-azaspiro[2.4]heptane-2,6-dicarboxylic acid?
The IUPAC name of (2S,3R,6S)-4-oxo-5-azaspiro[2.4]heptane-2,6-dicarboxylic acid (CID 135393136) is (2S,3R,6S)-4-oxo-5-azaspiro[2.4]heptane-2,6-dicarboxylic acid.
What is the SMILES notation for (2S,3R,6S)-4-oxo-5-azaspiro[2.4]heptane-2,6-dicarboxylic acid?
The canonical SMILES for (2S,3R,6S)-4-oxo-5-azaspiro[2.4]heptane-2,6-dicarboxylic acid is O=C(O)[C@@H]1C[C@@]2(C[C@@H]2C(=O)O)C(=O)N1.
What is the InChIKey of (2S,3R,6S)-4-oxo-5-azaspiro[2.4]heptane-2,6-dicarboxylic acid?
The InChIKey is YHTGTLBMYQVROO-PDJPSNROSA-N. The full InChI is InChI=1S/C8H9NO5/c10-5(11)3-1-8(3)2-4(6(12)13)9-7(8)14/h3-4H,1-2H2,(H,9,14)(H,10,11)(H,12,13)/t3-,4+,8-/m1/s1.
What are the key properties of (2S,3R,6S)-4-oxo-5-azaspiro[2.4]heptane-2,6-dicarboxylic acid?
(2S,3R,6S)-4-oxo-5-azaspiro[2.4]heptane-2,6-dicarboxylic acid has a molecular weight of 199.16 g/mol, XLogP of -0.95, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,6S)-4-oxo-5-azaspiro[2.4]heptane-2,6-dicarboxylic acid is sourced from PubChem (CID 135393136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).