6-[3-(4-methyl-2,5-dioxoimidazolidin-4-yl)benzoyl]-6-azaspiro[2.5]octane-2-carboxylic acid

C19H21N3O5 — CID 120514764

IUPAC6-[3-(4-methyl-2,5-dioxoimidazolidin-4-yl)benzoyl]-6-azaspiro[2.5]octane-2-carboxylic acid
SMILESCC1(c2cccc(C(=O)N3CCC4(CC3)CC4C(=O)O)c2)NC(=O)NC1=O
InChIInChI=1S/C19H21N3O5/c1-18(16(26)20-17(27)21-18)12-4-2-3-11(9-12)14(23)22-7-5-19(6-8-22)10-13(19)15(24)25/h2-4,9,13H,5-8,10H2,1H3,(H,24,25)(H2,20,21,26,27)
InChIKeyWJGLIDJZXQLDGK-UHFFFAOYSA-N
MW371.39 g/mol
LogP1.07
Rot. Bonds3

About 6-[3-(4-methyl-2,5-dioxoimidazolidin-4-yl)benzoyl]-6-azaspiro[2.5]octane-2-carboxylic acid

6-[3-(4-methyl-2,5-dioxoimidazolidin-4-yl)benzoyl]-6-azaspiro[2.5]octane-2-carboxylic acid (PubChem CID 120514764) has the molecular formula C19H21N3O5 and a molecular weight of 371.39 g/mol. Its IUPAC name is 6-[3-(4-methyl-2,5-dioxoimidazolidin-4-yl)benzoyl]-6-azaspiro[2.5]octane-2-carboxylic acid.

Molecular Properties

Compound Name6-[3-(4-methyl-2,5-dioxoimidazolidin-4-yl)benzoyl]-6-azaspiro[2.5]octane-2-carboxylic acid
PubChem CID120514764
Molecular FormulaC19H21N3O5
Molecular Weight371.39 g/mol
Exact Mass371.15
IUPAC Name6-[3-(4-methyl-2,5-dioxoimidazolidin-4-yl)benzoyl]-6-azaspiro[2.5]octane-2-carboxylic acid
SMILESCC1(c2cccc(C(=O)N3CCC4(CC3)CC4C(=O)O)c2)NC(=O)NC1=O
InChIInChI=1S/C19H21N3O5/c1-18(16(26)20-17(27)21-18)12-4-2-3-11(9-12)14(23)22-7-5-19(6-8-22)10-13(19)15(24)25/h2-4,9,13H,5-8,10H2,1H3,(H,24,25)(H2,20,21,26,27)
InChIKeyWJGLIDJZXQLDGK-UHFFFAOYSA-N
XLogP1.07
TPSA115.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.39
LogP ≤ 51.07
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

1-[3-(4-methyl-2,5-dioxoimidazolidin-4-yl)benzoyl]piperidine-4-carboxylic acid
CID 120512322
6-[3-(methylcarbamoyl)benzoyl]-6-azaspiro[2.5]octane-2-carboxylic acid
CID 120514575
6-(3-nitrobenzoyl)-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119174572
6-(3-ethoxybenzoyl)-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119175460
5-methyl-5-[3-[4-(7-methyl-1,3-benzoxazol-2-yl)piperidine-1-carbonyl]phenyl]imidazolidine-2,4-dione
CID 146129813
6-(pyridine-3-carbonyl)-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119137379
6-[3-(2-methylpropoxy)benzoyl]-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119174556
6-[3-(cyclopropanecarbonylamino)benzoyl]-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119136539
5-[3-(8-bromo-6-fluoro-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-5-methylimidazolidine-2,4-dione
CID 154850198
2-[methyl-[3-(4-methyl-2,5-dioxoimidazolidin-4-yl)benzoyl]amino]acetic acid
CID 120513707
5-[3-(7-chloro-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carbonyl)phenyl]-5-methylimidazolidine-2,4-dione
CID 154863979
(2R)-6-(5-methylfuran-3-carbonyl)-6-azaspiro[2.5]octane-2-carboxylic acid
CID 129469595

Frequently Asked Questions

What is the IUPAC name of 6-[3-(4-methyl-2,5-dioxoimidazolidin-4-yl)benzoyl]-6-azaspiro[2.5]octane-2-carboxylic acid?
The IUPAC name of 6-[3-(4-methyl-2,5-dioxoimidazolidin-4-yl)benzoyl]-6-azaspiro[2.5]octane-2-carboxylic acid (CID 120514764) is 6-[3-(4-methyl-2,5-dioxoimidazolidin-4-yl)benzoyl]-6-azaspiro[2.5]octane-2-carboxylic acid.
What is the SMILES notation for 6-[3-(4-methyl-2,5-dioxoimidazolidin-4-yl)benzoyl]-6-azaspiro[2.5]octane-2-carboxylic acid?
The canonical SMILES for 6-[3-(4-methyl-2,5-dioxoimidazolidin-4-yl)benzoyl]-6-azaspiro[2.5]octane-2-carboxylic acid is CC1(c2cccc(C(=O)N3CCC4(CC3)CC4C(=O)O)c2)NC(=O)NC1=O.
What is the InChIKey of 6-[3-(4-methyl-2,5-dioxoimidazolidin-4-yl)benzoyl]-6-azaspiro[2.5]octane-2-carboxylic acid?
The InChIKey is WJGLIDJZXQLDGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O5/c1-18(16(26)20-17(27)21-18)12-4-2-3-11(9-12)14(23)22-7-5-19(6-8-22)10-13(19)15(24)25/h2-4,9,13H,5-8,10H2,1H3,(H,24,25)(H2,20,21,26,27).
What are the key properties of 6-[3-(4-methyl-2,5-dioxoimidazolidin-4-yl)benzoyl]-6-azaspiro[2.5]octane-2-carboxylic acid?
6-[3-(4-methyl-2,5-dioxoimidazolidin-4-yl)benzoyl]-6-azaspiro[2.5]octane-2-carboxylic acid has a molecular weight of 371.39 g/mol, XLogP of 1.07, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(4-methyl-2,5-dioxoimidazolidin-4-yl)benzoyl]-6-azaspiro[2.5]octane-2-carboxylic acid is sourced from PubChem (CID 120514764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).