2-(2-acetyl-6-oxo-7-oxa-2,5-diazaspiro[3.4]octan-5-yl)acetic acid

C9H12N2O5 — CID 167732135

IUPAC2-(2-acetyl-6-oxo-7-oxa-2,5-diazaspiro[3.4]octan-5-yl)acetic acid
SMILESCC(=O)N1CC2(COC(=O)N2CC(=O)O)C1
InChIInChI=1S/C9H12N2O5/c1-6(12)10-3-9(4-10)5-16-8(15)11(9)2-7(13)14/h2-5H2,1H3,(H,13,14)
InChIKeyBOSUNRKQOYTOOX-UHFFFAOYSA-N
MW228.20 g/mol
LogP-0.88
Rot. Bonds2

About 2-(2-acetyl-6-oxo-7-oxa-2,5-diazaspiro[3.4]octan-5-yl)acetic acid

2-(2-acetyl-6-oxo-7-oxa-2,5-diazaspiro[3.4]octan-5-yl)acetic acid (PubChem CID 167732135) has the molecular formula C9H12N2O5 and a molecular weight of 228.20 g/mol. Its IUPAC name is 2-(2-acetyl-6-oxo-7-oxa-2,5-diazaspiro[3.4]octan-5-yl)acetic acid.

Molecular Properties

Compound Name2-(2-acetyl-6-oxo-7-oxa-2,5-diazaspiro[3.4]octan-5-yl)acetic acid
PubChem CID167732135
Molecular FormulaC9H12N2O5
Molecular Weight228.20 g/mol
Exact Mass228.07
IUPAC Name2-(2-acetyl-6-oxo-7-oxa-2,5-diazaspiro[3.4]octan-5-yl)acetic acid
SMILESCC(=O)N1CC2(COC(=O)N2CC(=O)O)C1
InChIInChI=1S/C9H12N2O5/c1-6(12)10-3-9(4-10)5-16-8(15)11(9)2-7(13)14/h2-5H2,1H3,(H,13,14)
InChIKeyBOSUNRKQOYTOOX-UHFFFAOYSA-N
XLogP-0.88
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.20
LogP ≤ 5-0.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-acetyl-6-oxo-7-oxa-2,5-diazaspiro[3.4]octan-5-yl)acetic acid?
The IUPAC name of 2-(2-acetyl-6-oxo-7-oxa-2,5-diazaspiro[3.4]octan-5-yl)acetic acid (CID 167732135) is 2-(2-acetyl-6-oxo-7-oxa-2,5-diazaspiro[3.4]octan-5-yl)acetic acid.
What is the SMILES notation for 2-(2-acetyl-6-oxo-7-oxa-2,5-diazaspiro[3.4]octan-5-yl)acetic acid?
The canonical SMILES for 2-(2-acetyl-6-oxo-7-oxa-2,5-diazaspiro[3.4]octan-5-yl)acetic acid is CC(=O)N1CC2(COC(=O)N2CC(=O)O)C1.
What is the InChIKey of 2-(2-acetyl-6-oxo-7-oxa-2,5-diazaspiro[3.4]octan-5-yl)acetic acid?
The InChIKey is BOSUNRKQOYTOOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O5/c1-6(12)10-3-9(4-10)5-16-8(15)11(9)2-7(13)14/h2-5H2,1H3,(H,13,14).
What are the key properties of 2-(2-acetyl-6-oxo-7-oxa-2,5-diazaspiro[3.4]octan-5-yl)acetic acid?
2-(2-acetyl-6-oxo-7-oxa-2,5-diazaspiro[3.4]octan-5-yl)acetic acid has a molecular weight of 228.20 g/mol, XLogP of -0.88, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-acetyl-6-oxo-7-oxa-2,5-diazaspiro[3.4]octan-5-yl)acetic acid is sourced from PubChem (CID 167732135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).