3-[3-methyl-2-oxo-4-(1H-pyrrol-3-yl)imidazolidin-1-yl]butanoic acid

C12H17N3O3 — CID 116982139

IUPAC3-[3-methyl-2-oxo-4-(1H-pyrrol-3-yl)imidazolidin-1-yl]butanoic acid
SMILESCC(CC(=O)O)N1CC(c2cc[nH]c2)N(C)C1=O
InChIInChI=1S/C12H17N3O3/c1-8(5-11(16)17)15-7-10(14(2)12(15)18)9-3-4-13-6-9/h3-4,6,8,10,13H,5,7H2,1-2H3,(H,16,17)
InChIKeySIYUIYVMYSSXGG-UHFFFAOYSA-N
MW251.29 g/mol
LogP1.29
Rot. Bonds4

About 3-[3-methyl-2-oxo-4-(1H-pyrrol-3-yl)imidazolidin-1-yl]butanoic acid

3-[3-methyl-2-oxo-4-(1H-pyrrol-3-yl)imidazolidin-1-yl]butanoic acid (PubChem CID 116982139) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is 3-[3-methyl-2-oxo-4-(1H-pyrrol-3-yl)imidazolidin-1-yl]butanoic acid.

Molecular Properties

Compound Name3-[3-methyl-2-oxo-4-(1H-pyrrol-3-yl)imidazolidin-1-yl]butanoic acid
PubChem CID116982139
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Name3-[3-methyl-2-oxo-4-(1H-pyrrol-3-yl)imidazolidin-1-yl]butanoic acid
SMILESCC(CC(=O)O)N1CC(c2cc[nH]c2)N(C)C1=O
InChIInChI=1S/C12H17N3O3/c1-8(5-11(16)17)15-7-10(14(2)12(15)18)9-3-4-13-6-9/h3-4,6,8,10,13H,5,7H2,1-2H3,(H,16,17)
InChIKeySIYUIYVMYSSXGG-UHFFFAOYSA-N
XLogP1.29
TPSA76.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-(3-methyl-2-oxo-4-phenylimidazolidin-1-yl)butanoic acid
CID 116982137
1-(2-hydroxyethyl)-3-methyl-4-(1H-pyrrol-3-yl)imidazolidin-2-one
CID 116981951
1-(3-hydroxypropyl)-3-methyl-4-(1H-pyrrol-3-yl)imidazolidin-2-one
CID 116981988
1-(1-aminopropan-2-yl)-4-(3,4-dimethylphenyl)-3-methylimidazolidin-2-one
CID 116981277
1-(1-aminopropan-2-yl)-4-(4-ethylphenyl)-3-methylimidazolidin-2-one
CID 116981276
3-[4-(4-methylphenyl)-2-oxoimidazolidin-1-yl]butanoic acid
CID 116979660
1-methyl-5-(1H-pyrrol-3-yl)imidazolidin-2-one
CID 116855920
3-methyl-1-(2-pyrrolidin-3-ylethyl)-4-(1H-pyrrol-3-yl)imidazolidin-2-one
CID 116982754
3-(2-oxo-4-thiophen-2-ylimidazolidin-1-yl)butanoic acid
CID 116979658
3-(2-oxo-4-pyridin-2-ylimidazolidin-1-yl)butanoic acid
CID 116979672
3-[4-(2-fluorophenyl)-2-oxoimidazolidin-1-yl]butanoic acid
CID 116979669
3-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]butanoic acid
CID 168658772

Frequently Asked Questions

What is the IUPAC name of 3-[3-methyl-2-oxo-4-(1H-pyrrol-3-yl)imidazolidin-1-yl]butanoic acid?
The IUPAC name of 3-[3-methyl-2-oxo-4-(1H-pyrrol-3-yl)imidazolidin-1-yl]butanoic acid (CID 116982139) is 3-[3-methyl-2-oxo-4-(1H-pyrrol-3-yl)imidazolidin-1-yl]butanoic acid.
What is the SMILES notation for 3-[3-methyl-2-oxo-4-(1H-pyrrol-3-yl)imidazolidin-1-yl]butanoic acid?
The canonical SMILES for 3-[3-methyl-2-oxo-4-(1H-pyrrol-3-yl)imidazolidin-1-yl]butanoic acid is CC(CC(=O)O)N1CC(c2cc[nH]c2)N(C)C1=O.
What is the InChIKey of 3-[3-methyl-2-oxo-4-(1H-pyrrol-3-yl)imidazolidin-1-yl]butanoic acid?
The InChIKey is SIYUIYVMYSSXGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3/c1-8(5-11(16)17)15-7-10(14(2)12(15)18)9-3-4-13-6-9/h3-4,6,8,10,13H,5,7H2,1-2H3,(H,16,17).
What are the key properties of 3-[3-methyl-2-oxo-4-(1H-pyrrol-3-yl)imidazolidin-1-yl]butanoic acid?
3-[3-methyl-2-oxo-4-(1H-pyrrol-3-yl)imidazolidin-1-yl]butanoic acid has a molecular weight of 251.29 g/mol, XLogP of 1.29, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-methyl-2-oxo-4-(1H-pyrrol-3-yl)imidazolidin-1-yl]butanoic acid is sourced from PubChem (CID 116982139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).