3-[(3-cyclopropyl-2,5-dioxoimidazolidin-1-yl)methyl]benzoic acid

C14H14N2O4 — CID 167942155

IUPAC3-[(3-cyclopropyl-2,5-dioxoimidazolidin-1-yl)methyl]benzoic acid
SMILESO=C(O)c1cccc(CN2C(=O)CN(C3CC3)C2=O)c1
InChIInChI=1S/C14H14N2O4/c17-12-8-15(11-4-5-11)14(20)16(12)7-9-2-1-3-10(6-9)13(18)19/h1-3,6,11H,4-5,7-8H2,(H,18,19)
InChIKeyJAZRMDRLFNJJND-UHFFFAOYSA-N
MW274.28 g/mol
LogP1.31
Rot. Bonds4

About 3-[(3-cyclopropyl-2,5-dioxoimidazolidin-1-yl)methyl]benzoic acid

3-[(3-cyclopropyl-2,5-dioxoimidazolidin-1-yl)methyl]benzoic acid (PubChem CID 167942155) has the molecular formula C14H14N2O4 and a molecular weight of 274.28 g/mol. Its IUPAC name is 3-[(3-cyclopropyl-2,5-dioxoimidazolidin-1-yl)methyl]benzoic acid.

Molecular Properties

Compound Name3-[(3-cyclopropyl-2,5-dioxoimidazolidin-1-yl)methyl]benzoic acid
PubChem CID167942155
Molecular FormulaC14H14N2O4
Molecular Weight274.28 g/mol
Exact Mass274.10
IUPAC Name3-[(3-cyclopropyl-2,5-dioxoimidazolidin-1-yl)methyl]benzoic acid
SMILESO=C(O)c1cccc(CN2C(=O)CN(C3CC3)C2=O)c1
InChIInChI=1S/C14H14N2O4/c17-12-8-15(11-4-5-11)14(20)16(12)7-9-2-1-3-10(6-9)13(18)19/h1-3,6,11H,4-5,7-8H2,(H,18,19)
InChIKeyJAZRMDRLFNJJND-UHFFFAOYSA-N
XLogP1.31
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-benzyl-1-cyclopropylimidazolidine-2,4-dione
CID 87022344
3-[(3-cyclopropyl-2,5-dioxoimidazolidin-1-yl)methyl]-N-(2-methylpropyl)benzamide
CID 86883330
3-[(3-methyl-2,4,5-trioxoimidazolidin-1-yl)methyl]benzoic acid
CID 28824086
3-[(4-phenylpiperidin-1-yl)methyl]benzoic acid
CID 122028587
3-[(3,5-dioxo-1,2,4-triazolidin-4-yl)methyl]benzoic acid
CID 107409441
1-[(3-carboxyphenyl)methyl]piperidine-4-carboxylic acid
CID 82162737
3-[(4-methyl-3-oxopiperazin-1-yl)methyl]benzoic acid
CID 64693242
3-(pyrrolidin-1-ylmethyl)benzoic acid
CID 16775864
3-(azepan-1-ylmethyl)benzoic acid;hydrochloride
CID 138113123
3-[(4-oxo-1-pyridinyl)methyl]benzoic acid
CID 62880330
3-[[4-[hydroxy(phenyl)methyl]piperidin-1-yl]methyl]benzoic acid
CID 122028578
3-[[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]methyl]benzoic acid
CID 87689236

Frequently Asked Questions

What is the IUPAC name of 3-[(3-cyclopropyl-2,5-dioxoimidazolidin-1-yl)methyl]benzoic acid?
The IUPAC name of 3-[(3-cyclopropyl-2,5-dioxoimidazolidin-1-yl)methyl]benzoic acid (CID 167942155) is 3-[(3-cyclopropyl-2,5-dioxoimidazolidin-1-yl)methyl]benzoic acid.
What is the SMILES notation for 3-[(3-cyclopropyl-2,5-dioxoimidazolidin-1-yl)methyl]benzoic acid?
The canonical SMILES for 3-[(3-cyclopropyl-2,5-dioxoimidazolidin-1-yl)methyl]benzoic acid is O=C(O)c1cccc(CN2C(=O)CN(C3CC3)C2=O)c1.
What is the InChIKey of 3-[(3-cyclopropyl-2,5-dioxoimidazolidin-1-yl)methyl]benzoic acid?
The InChIKey is JAZRMDRLFNJJND-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O4/c17-12-8-15(11-4-5-11)14(20)16(12)7-9-2-1-3-10(6-9)13(18)19/h1-3,6,11H,4-5,7-8H2,(H,18,19).
What are the key properties of 3-[(3-cyclopropyl-2,5-dioxoimidazolidin-1-yl)methyl]benzoic acid?
3-[(3-cyclopropyl-2,5-dioxoimidazolidin-1-yl)methyl]benzoic acid has a molecular weight of 274.28 g/mol, XLogP of 1.31, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-cyclopropyl-2,5-dioxoimidazolidin-1-yl)methyl]benzoic acid is sourced from PubChem (CID 167942155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).