2-(2-ethyl-3-oxo-1,4-diazaspiro[4.6]undec-1-en-4-yl)acetic acid

C13H20N2O3 — CID 58553955

IUPAC2-(2-ethyl-3-oxo-1,4-diazaspiro[4.6]undec-1-en-4-yl)acetic acid
SMILESCCC1=NC2(CCCCCC2)N(CC(=O)O)C1=O
InChIInChI=1S/C13H20N2O3/c1-2-10-12(18)15(9-11(16)17)13(14-10)7-5-3-4-6-8-13/h2-9H2,1H3,(H,16,17)
InChIKeyRLQNCHOLDFYLDC-UHFFFAOYSA-N
MW252.31 g/mol
LogP1.81
Rot. Bonds3

About 2-(2-ethyl-3-oxo-1,4-diazaspiro[4.6]undec-1-en-4-yl)acetic acid

2-(2-ethyl-3-oxo-1,4-diazaspiro[4.6]undec-1-en-4-yl)acetic acid (PubChem CID 58553955) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is 2-(2-ethyl-3-oxo-1,4-diazaspiro[4.6]undec-1-en-4-yl)acetic acid.

Molecular Properties

Compound Name2-(2-ethyl-3-oxo-1,4-diazaspiro[4.6]undec-1-en-4-yl)acetic acid
PubChem CID58553955
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC Name2-(2-ethyl-3-oxo-1,4-diazaspiro[4.6]undec-1-en-4-yl)acetic acid
SMILESCCC1=NC2(CCCCCC2)N(CC(=O)O)C1=O
InChIInChI=1S/C13H20N2O3/c1-2-10-12(18)15(9-11(16)17)13(14-10)7-5-3-4-6-8-13/h2-9H2,1H3,(H,16,17)
InChIKeyRLQNCHOLDFYLDC-UHFFFAOYSA-N
XLogP1.81
TPSA69.97 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2-ethyl-3-oxo-1,4-diazaspiro[4.6]undec-1-en-4-yl)acetic acid?
The IUPAC name of 2-(2-ethyl-3-oxo-1,4-diazaspiro[4.6]undec-1-en-4-yl)acetic acid (CID 58553955) is 2-(2-ethyl-3-oxo-1,4-diazaspiro[4.6]undec-1-en-4-yl)acetic acid.
What is the SMILES notation for 2-(2-ethyl-3-oxo-1,4-diazaspiro[4.6]undec-1-en-4-yl)acetic acid?
The canonical SMILES for 2-(2-ethyl-3-oxo-1,4-diazaspiro[4.6]undec-1-en-4-yl)acetic acid is CCC1=NC2(CCCCCC2)N(CC(=O)O)C1=O.
What is the InChIKey of 2-(2-ethyl-3-oxo-1,4-diazaspiro[4.6]undec-1-en-4-yl)acetic acid?
The InChIKey is RLQNCHOLDFYLDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3/c1-2-10-12(18)15(9-11(16)17)13(14-10)7-5-3-4-6-8-13/h2-9H2,1H3,(H,16,17).
What are the key properties of 2-(2-ethyl-3-oxo-1,4-diazaspiro[4.6]undec-1-en-4-yl)acetic acid?
2-(2-ethyl-3-oxo-1,4-diazaspiro[4.6]undec-1-en-4-yl)acetic acid has a molecular weight of 252.31 g/mol, XLogP of 1.81, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethyl-3-oxo-1,4-diazaspiro[4.6]undec-1-en-4-yl)acetic acid is sourced from PubChem (CID 58553955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).