4-(1H-imidazol-2-yl)-4-oxo-3-(pyrrolidin-1-ylmethyl)butanoic acid

C12H17N3O3 — CID 22467052

IUPAC4-(1H-imidazol-2-yl)-4-oxo-3-(pyrrolidin-1-ylmethyl)butanoic acid
SMILESO=C(O)CC(CN1CCCC1)C(=O)c1ncc[nH]1
InChIInChI=1S/C12H17N3O3/c16-10(17)7-9(8-15-5-1-2-6-15)11(18)12-13-3-4-14-12/h3-4,9H,1-2,5-8H2,(H,13,14)(H,16,17)
InChIKeyXHZBMPXRVMDOAE-UHFFFAOYSA-N
MW251.29 g/mol
LogP0.78
Rot. Bonds6

About 4-(1H-imidazol-2-yl)-4-oxo-3-(pyrrolidin-1-ylmethyl)butanoic acid

4-(1H-imidazol-2-yl)-4-oxo-3-(pyrrolidin-1-ylmethyl)butanoic acid (PubChem CID 22467052) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is 4-(1H-imidazol-2-yl)-4-oxo-3-(pyrrolidin-1-ylmethyl)butanoic acid.

Molecular Properties

Compound Name4-(1H-imidazol-2-yl)-4-oxo-3-(pyrrolidin-1-ylmethyl)butanoic acid
PubChem CID22467052
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Name4-(1H-imidazol-2-yl)-4-oxo-3-(pyrrolidin-1-ylmethyl)butanoic acid
SMILESO=C(O)CC(CN1CCCC1)C(=O)c1ncc[nH]1
InChIInChI=1S/C12H17N3O3/c16-10(17)7-9(8-15-5-1-2-6-15)11(18)12-13-3-4-14-12/h3-4,9H,1-2,5-8H2,(H,13,14)(H,16,17)
InChIKeyXHZBMPXRVMDOAE-UHFFFAOYSA-N
XLogP0.78
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(1H-imidazol-2-yl)-4-oxo-3-(pyrrolidin-1-ylmethyl)butanoic acid?
The IUPAC name of 4-(1H-imidazol-2-yl)-4-oxo-3-(pyrrolidin-1-ylmethyl)butanoic acid (CID 22467052) is 4-(1H-imidazol-2-yl)-4-oxo-3-(pyrrolidin-1-ylmethyl)butanoic acid.
What is the SMILES notation for 4-(1H-imidazol-2-yl)-4-oxo-3-(pyrrolidin-1-ylmethyl)butanoic acid?
The canonical SMILES for 4-(1H-imidazol-2-yl)-4-oxo-3-(pyrrolidin-1-ylmethyl)butanoic acid is O=C(O)CC(CN1CCCC1)C(=O)c1ncc[nH]1.
What is the InChIKey of 4-(1H-imidazol-2-yl)-4-oxo-3-(pyrrolidin-1-ylmethyl)butanoic acid?
The InChIKey is XHZBMPXRVMDOAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3/c16-10(17)7-9(8-15-5-1-2-6-15)11(18)12-13-3-4-14-12/h3-4,9H,1-2,5-8H2,(H,13,14)(H,16,17).
What are the key properties of 4-(1H-imidazol-2-yl)-4-oxo-3-(pyrrolidin-1-ylmethyl)butanoic acid?
4-(1H-imidazol-2-yl)-4-oxo-3-(pyrrolidin-1-ylmethyl)butanoic acid has a molecular weight of 251.29 g/mol, XLogP of 0.78, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1H-imidazol-2-yl)-4-oxo-3-(pyrrolidin-1-ylmethyl)butanoic acid is sourced from PubChem (CID 22467052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).