4-[2-(5-methyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-4-oxobutanoic acid

C12H17N3O3 — CID 73439663

IUPAC4-[2-(5-methyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-4-oxobutanoic acid
SMILESCc1cnc(C2CCCN2C(=O)CCC(=O)O)[nH]1
InChIInChI=1S/C12H17N3O3/c1-8-7-13-12(14-8)9-3-2-6-15(9)10(16)4-5-11(17)18/h7,9H,2-6H2,1H3,(H,13,14)(H,17,18)
InChIKeyIAYWQTAMCCQUQT-UHFFFAOYSA-N
MW251.29 g/mol
LogP1.25
Rot. Bonds4

About 4-[2-(5-methyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-4-oxobutanoic acid

4-[2-(5-methyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-4-oxobutanoic acid (PubChem CID 73439663) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is 4-[2-(5-methyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[2-(5-methyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-4-oxobutanoic acid
PubChem CID73439663
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Name4-[2-(5-methyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-4-oxobutanoic acid
SMILESCc1cnc(C2CCCN2C(=O)CCC(=O)O)[nH]1
InChIInChI=1S/C12H17N3O3/c1-8-7-13-12(14-8)9-3-2-6-15(9)10(16)4-5-11(17)18/h7,9H,2-6H2,1H3,(H,13,14)(H,17,18)
InChIKeyIAYWQTAMCCQUQT-UHFFFAOYSA-N
XLogP1.25
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(5-methyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-4-oxobutanoic acid?
The IUPAC name of 4-[2-(5-methyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-4-oxobutanoic acid (CID 73439663) is 4-[2-(5-methyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[2-(5-methyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-4-oxobutanoic acid?
The canonical SMILES for 4-[2-(5-methyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-4-oxobutanoic acid is Cc1cnc(C2CCCN2C(=O)CCC(=O)O)[nH]1.
What is the InChIKey of 4-[2-(5-methyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-4-oxobutanoic acid?
The InChIKey is IAYWQTAMCCQUQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3/c1-8-7-13-12(14-8)9-3-2-6-15(9)10(16)4-5-11(17)18/h7,9H,2-6H2,1H3,(H,13,14)(H,17,18).
What are the key properties of 4-[2-(5-methyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-4-oxobutanoic acid?
4-[2-(5-methyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-4-oxobutanoic acid has a molecular weight of 251.29 g/mol, XLogP of 1.25, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(5-methyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-4-oxobutanoic acid is sourced from PubChem (CID 73439663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).