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

C16H27N3O4 — CID 82148990

IUPAC4-[8-(3-methylbutyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]butanoic acid
SMILESCC(C)CCN1CCC2(CC1)NC(=O)N(CCCC(=O)O)C2=O
InChIInChI=1S/C16H27N3O4/c1-12(2)5-9-18-10-6-16(7-11-18)14(22)19(15(23)17-16)8-3-4-13(20)21/h12H,3-11H2,1-2H3,(H,17,23)(H,20,21)
InChIKeySKFZHQNRAMLDSA-UHFFFAOYSA-N
MW325.41 g/mol
LogP1.28
Rot. Bonds7

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

4-[8-(3-methylbutyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]butanoic acid (PubChem CID 82148990) has the molecular formula C16H27N3O4 and a molecular weight of 325.41 g/mol. Its IUPAC name is 4-[8-(3-methylbutyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]butanoic acid.

Molecular Properties

Compound Name4-[8-(3-methylbutyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]butanoic acid
PubChem CID82148990
Molecular FormulaC16H27N3O4
Molecular Weight325.41 g/mol
Exact Mass325.20
IUPAC Name4-[8-(3-methylbutyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]butanoic acid
SMILESCC(C)CCN1CCC2(CC1)NC(=O)N(CCCC(=O)O)C2=O
InChIInChI=1S/C16H27N3O4/c1-12(2)5-9-18-10-6-16(7-11-18)14(22)19(15(23)17-16)8-3-4-13(20)21/h12H,3-11H2,1-2H3,(H,17,23)(H,20,21)
InChIKeySKFZHQNRAMLDSA-UHFFFAOYSA-N
XLogP1.28
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[8-(3-methylbutyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]butanoic acid?
The IUPAC name of 4-[8-(3-methylbutyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]butanoic acid (CID 82148990) is 4-[8-(3-methylbutyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]butanoic acid.
What is the SMILES notation for 4-[8-(3-methylbutyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]butanoic acid?
The canonical SMILES for 4-[8-(3-methylbutyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]butanoic acid is CC(C)CCN1CCC2(CC1)NC(=O)N(CCCC(=O)O)C2=O.
What is the InChIKey of 4-[8-(3-methylbutyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]butanoic acid?
The InChIKey is SKFZHQNRAMLDSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O4/c1-12(2)5-9-18-10-6-16(7-11-18)14(22)19(15(23)17-16)8-3-4-13(20)21/h12H,3-11H2,1-2H3,(H,17,23)(H,20,21).
What are the key properties of 4-[8-(3-methylbutyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]butanoic acid?
4-[8-(3-methylbutyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]butanoic acid has a molecular weight of 325.41 g/mol, XLogP of 1.28, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-(3-methylbutyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]butanoic acid is sourced from PubChem (CID 82148990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).