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

C15H17N3O4 — CID 82148017

IUPAC2-[(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl)methyl]benzoic acid
SMILESO=C(O)c1ccccc1CN1C(=O)NC2(CCNCC2)C1=O
InChIInChI=1S/C15H17N3O4/c19-12(20)11-4-2-1-3-10(11)9-18-13(21)15(17-14(18)22)5-7-16-8-6-15/h1-4,16H,5-9H2,(H,17,22)(H,19,20)
InChIKeyNMZZFZAYIIJRKL-UHFFFAOYSA-N
MW303.32 g/mol
LogP0.56
Rot. Bonds3

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

2-[(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl)methyl]benzoic acid (PubChem CID 82148017) has the molecular formula C15H17N3O4 and a molecular weight of 303.32 g/mol. Its IUPAC name is 2-[(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl)methyl]benzoic acid.

Molecular Properties

Compound Name2-[(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl)methyl]benzoic acid
PubChem CID82148017
Molecular FormulaC15H17N3O4
Molecular Weight303.32 g/mol
Exact Mass303.12
IUPAC Name2-[(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl)methyl]benzoic acid
SMILESO=C(O)c1ccccc1CN1C(=O)NC2(CCNCC2)C1=O
InChIInChI=1S/C15H17N3O4/c19-12(20)11-4-2-1-3-10(11)9-18-13(21)15(17-14(18)22)5-7-16-8-6-15/h1-4,16H,5-9H2,(H,17,22)(H,19,20)
InChIKeyNMZZFZAYIIJRKL-UHFFFAOYSA-N
XLogP0.56
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.32
LogP ≤ 50.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl)butanoic acid
CID 82148969
8-[2-(2-chlorophenyl)acetyl]-3-[(2-chlorophenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 83278758
3-[(2-bromo-5-fluorophenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 62850737
3-(4-hydroxybutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 62849673
2-[(2-oxoimidazolidin-1-yl)methyl]benzoic acid
CID 83822306
3-(1,3-benzothiazol-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 70757949
3-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)methyl]thiophene-2-carboxylic acid
CID 63639685
3-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 70738140
3-[(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl)methyl]benzonitrile
CID 62850026
3-[(2-chlorophenyl)methyl]-8-thia-1,3-diazaspiro[4.5]decane-2,4-dione
CID 56824692
2-(8-benzyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl)acetic acid
CID 42065010
3-[(2-chlorophenyl)methyl]-8-(4-methylbenzoyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 83277512

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl)methyl]benzoic acid?
The IUPAC name of 2-[(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl)methyl]benzoic acid (CID 82148017) is 2-[(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl)methyl]benzoic acid.
What is the SMILES notation for 2-[(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl)methyl]benzoic acid?
The canonical SMILES for 2-[(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl)methyl]benzoic acid is O=C(O)c1ccccc1CN1C(=O)NC2(CCNCC2)C1=O.
What is the InChIKey of 2-[(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl)methyl]benzoic acid?
The InChIKey is NMZZFZAYIIJRKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O4/c19-12(20)11-4-2-1-3-10(11)9-18-13(21)15(17-14(18)22)5-7-16-8-6-15/h1-4,16H,5-9H2,(H,17,22)(H,19,20).
What are the key properties of 2-[(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl)methyl]benzoic acid?
2-[(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl)methyl]benzoic acid has a molecular weight of 303.32 g/mol, XLogP of 0.56, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl)methyl]benzoic acid is sourced from PubChem (CID 82148017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).