2-chloro-1-(3-hydroxy-4-imidazol-1-ylpyrrolidin-1-yl)butan-1-one

C11H16ClN3O2 — CID 121203985

IUPAC2-chloro-1-(3-hydroxy-4-imidazol-1-ylpyrrolidin-1-yl)butan-1-one
SMILESCCC(Cl)C(=O)N1CC(O)C(n2ccnc2)C1
InChIInChI=1S/C11H16ClN3O2/c1-2-8(12)11(17)15-5-9(10(16)6-15)14-4-3-13-7-14/h3-4,7-10,16H,2,5-6H2,1H3
InChIKeyXJVQPNJEMCHCQB-UHFFFAOYSA-N
MW257.72 g/mol
LogP0.64
Rot. Bonds3

About 2-chloro-1-(3-hydroxy-4-imidazol-1-ylpyrrolidin-1-yl)butan-1-one

2-chloro-1-(3-hydroxy-4-imidazol-1-ylpyrrolidin-1-yl)butan-1-one (PubChem CID 121203985) has the molecular formula C11H16ClN3O2 and a molecular weight of 257.72 g/mol. Its IUPAC name is 2-chloro-1-(3-hydroxy-4-imidazol-1-ylpyrrolidin-1-yl)butan-1-one.

Molecular Properties

Compound Name2-chloro-1-(3-hydroxy-4-imidazol-1-ylpyrrolidin-1-yl)butan-1-one
PubChem CID121203985
Molecular FormulaC11H16ClN3O2
Molecular Weight257.72 g/mol
Exact Mass257.09
IUPAC Name2-chloro-1-(3-hydroxy-4-imidazol-1-ylpyrrolidin-1-yl)butan-1-one
SMILESCCC(Cl)C(=O)N1CC(O)C(n2ccnc2)C1
InChIInChI=1S/C11H16ClN3O2/c1-2-8(12)11(17)15-5-9(10(16)6-15)14-4-3-13-7-14/h3-4,7-10,16H,2,5-6H2,1H3
InChIKeyXJVQPNJEMCHCQB-UHFFFAOYSA-N
XLogP0.64
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.72
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-(3-hydroxy-4-imidazol-1-ylpyrrolidin-1-yl)butan-1-one?
The IUPAC name of 2-chloro-1-(3-hydroxy-4-imidazol-1-ylpyrrolidin-1-yl)butan-1-one (CID 121203985) is 2-chloro-1-(3-hydroxy-4-imidazol-1-ylpyrrolidin-1-yl)butan-1-one.
What is the SMILES notation for 2-chloro-1-(3-hydroxy-4-imidazol-1-ylpyrrolidin-1-yl)butan-1-one?
The canonical SMILES for 2-chloro-1-(3-hydroxy-4-imidazol-1-ylpyrrolidin-1-yl)butan-1-one is CCC(Cl)C(=O)N1CC(O)C(n2ccnc2)C1.
What is the InChIKey of 2-chloro-1-(3-hydroxy-4-imidazol-1-ylpyrrolidin-1-yl)butan-1-one?
The InChIKey is XJVQPNJEMCHCQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClN3O2/c1-2-8(12)11(17)15-5-9(10(16)6-15)14-4-3-13-7-14/h3-4,7-10,16H,2,5-6H2,1H3.
What are the key properties of 2-chloro-1-(3-hydroxy-4-imidazol-1-ylpyrrolidin-1-yl)butan-1-one?
2-chloro-1-(3-hydroxy-4-imidazol-1-ylpyrrolidin-1-yl)butan-1-one has a molecular weight of 257.72 g/mol, XLogP of 0.64, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-(3-hydroxy-4-imidazol-1-ylpyrrolidin-1-yl)butan-1-one is sourced from PubChem (CID 121203985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).