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

C14H23N3O4 — CID 82148052

IUPAC2-[8-(3-methylbutyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]acetic acid
SMILESCC(C)CCN1CCC2(CC1)NC(=O)N(CC(=O)O)C2=O
InChIInChI=1S/C14H23N3O4/c1-10(2)3-6-16-7-4-14(5-8-16)12(20)17(9-11(18)19)13(21)15-14/h10H,3-9H2,1-2H3,(H,15,21)(H,18,19)
InChIKeyCXXGMKDXCHUCKX-UHFFFAOYSA-N
MW297.35 g/mol
LogP0.50
Rot. Bonds5

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

2-[8-(3-methylbutyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]acetic acid (PubChem CID 82148052) has the molecular formula C14H23N3O4 and a molecular weight of 297.35 g/mol. Its IUPAC name is 2-[8-(3-methylbutyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]acetic acid.

Molecular Properties

Compound Name2-[8-(3-methylbutyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]acetic acid
PubChem CID82148052
Molecular FormulaC14H23N3O4
Molecular Weight297.35 g/mol
Exact Mass297.17
IUPAC Name2-[8-(3-methylbutyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]acetic acid
SMILESCC(C)CCN1CCC2(CC1)NC(=O)N(CC(=O)O)C2=O
InChIInChI=1S/C14H23N3O4/c1-10(2)3-6-16-7-4-14(5-8-16)12(20)17(9-11(18)19)13(21)15-14/h10H,3-9H2,1-2H3,(H,15,21)(H,18,19)
InChIKeyCXXGMKDXCHUCKX-UHFFFAOYSA-N
XLogP0.50
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 50.50
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

4-[8-(3-methylbutyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]butanoic acid
CID 82148990
2-(8-hexyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl)acetic acid
CID 94752309
3-[8-(3-methylbutyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]propanenitrile
CID 82148651
2-(8-benzyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl)acetic acid
CID 42065010
3-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 62849667
3-[8-(3-hydroxypropyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]propanoic acid
CID 82148098
3-[8-[2-(methylamino)-2-oxoethyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]propanoic acid
CID 94752427
2-[3-(2-hydroxyethyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-N-(2-methylpropyl)acetamide
CID 82148746
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
4-[8-[2-(methylamino)-2-oxoethyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]butanoic acid
CID 82148992
4-(3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)butanoic acid
CID 82148983

Frequently Asked Questions

What is the IUPAC name of 2-[8-(3-methylbutyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]acetic acid?
The IUPAC name of 2-[8-(3-methylbutyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]acetic acid (CID 82148052) is 2-[8-(3-methylbutyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]acetic acid.
What is the SMILES notation for 2-[8-(3-methylbutyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]acetic acid?
The canonical SMILES for 2-[8-(3-methylbutyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]acetic acid is CC(C)CCN1CCC2(CC1)NC(=O)N(CC(=O)O)C2=O.
What is the InChIKey of 2-[8-(3-methylbutyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]acetic acid?
The InChIKey is CXXGMKDXCHUCKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O4/c1-10(2)3-6-16-7-4-14(5-8-16)12(20)17(9-11(18)19)13(21)15-14/h10H,3-9H2,1-2H3,(H,15,21)(H,18,19).
What are the key properties of 2-[8-(3-methylbutyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]acetic acid?
2-[8-(3-methylbutyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]acetic acid has a molecular weight of 297.35 g/mol, XLogP of 0.50, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-(3-methylbutyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]acetic acid is sourced from PubChem (CID 82148052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).