4-(3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)butanoic acid

C12H19N3O4 — CID 82148983

IUPAC4-(3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)butanoic acid
SMILESCN1C(=O)NC2(CCN(CCCC(=O)O)CC2)C1=O
InChIInChI=1S/C12H19N3O4/c1-14-10(18)12(13-11(14)19)4-7-15(8-5-12)6-2-3-9(16)17/h2-8H2,1H3,(H,13,19)(H,16,17)
InChIKeyVQUNGKURVFTSHK-UHFFFAOYSA-N
MW269.30 g/mol
LogP-0.13
Rot. Bonds4

About 4-(3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)butanoic acid

4-(3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)butanoic acid (PubChem CID 82148983) has the molecular formula C12H19N3O4 and a molecular weight of 269.30 g/mol. Its IUPAC name is 4-(3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)butanoic acid.

Molecular Properties

Compound Name4-(3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)butanoic acid
PubChem CID82148983
Molecular FormulaC12H19N3O4
Molecular Weight269.30 g/mol
Exact Mass269.14
IUPAC Name4-(3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)butanoic acid
SMILESCN1C(=O)NC2(CCN(CCCC(=O)O)CC2)C1=O
InChIInChI=1S/C12H19N3O4/c1-14-10(18)12(13-11(14)19)4-7-15(8-5-12)6-2-3-9(16)17/h2-8H2,1H3,(H,13,19)(H,16,17)
InChIKeyVQUNGKURVFTSHK-UHFFFAOYSA-N
XLogP-0.13
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 5-0.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Related Compounds

3-(3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)propanoic acid
CID 82148087
5-[8-(3-hydroxypropyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]pentanoic acid
CID 82149052
3-(3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)propanethioamide
CID 82148895
3-[8-(3-hydroxypropyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]propanoic acid
CID 82148098
4-[8-(3-methylbutyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]butanoic acid
CID 82148990
3-methyl-8-[5-oxo-5-(2,4,5-trimethoxyphenyl)pentyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 18931144
2-(8-hexyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl)acetic acid
CID 94752309
4-[8-[2-(methylamino)-2-oxoethyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]butanoic acid
CID 82148992
3-(2-aminoethyl)-8-pentyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 82147866
3-[8-[2-(methylamino)-2-oxoethyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]propanoic acid
CID 94752427
2-[8-(3-methylbutyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]acetic acid
CID 82148052
4-(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl)butanoic acid
CID 82148969

Frequently Asked Questions

What is the IUPAC name of 4-(3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)butanoic acid?
The IUPAC name of 4-(3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)butanoic acid (CID 82148983) is 4-(3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)butanoic acid.
What is the SMILES notation for 4-(3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)butanoic acid?
The canonical SMILES for 4-(3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)butanoic acid is CN1C(=O)NC2(CCN(CCCC(=O)O)CC2)C1=O.
What is the InChIKey of 4-(3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)butanoic acid?
The InChIKey is VQUNGKURVFTSHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O4/c1-14-10(18)12(13-11(14)19)4-7-15(8-5-12)6-2-3-9(16)17/h2-8H2,1H3,(H,13,19)(H,16,17).
What are the key properties of 4-(3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)butanoic acid?
4-(3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)butanoic acid has a molecular weight of 269.30 g/mol, XLogP of -0.13, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)butanoic acid is sourced from PubChem (CID 82148983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).