5-phenyl-3-(pyrrolidin-1-ium-1-ylmethyl)-1,2-oxazole chloride

C14H17ClN2O — CID 14618

IUPAC5-phenyl-3-(pyrrolidin-1-ium-1-ylmethyl)-1,2-oxazole chloride
SMILES[Cl-].c1ccc(-c2cc(C[NH+]3CCCC3)no2)cc1
InChIInChI=1S/C14H16N2O.ClH/c1-2-6-12(7-3-1)14-10-13(15-17-14)11-16-8-4-5-9-16;/h1-3,6-7,10H,4-5,8-9,11H2;1H
InChIKeyJUJOOLXUTJFCPF-UHFFFAOYSA-N
MW264.76 g/mol
LogP-1.48
Rot. Bonds3

About 5-phenyl-3-(pyrrolidin-1-ium-1-ylmethyl)-1,2-oxazole chloride

5-phenyl-3-(pyrrolidin-1-ium-1-ylmethyl)-1,2-oxazole chloride (PubChem CID 14618) has the molecular formula C14H17ClN2O and a molecular weight of 264.76 g/mol. Its IUPAC name is 5-phenyl-3-(pyrrolidin-1-ium-1-ylmethyl)-1,2-oxazole chloride.

Molecular Properties

Compound Name5-phenyl-3-(pyrrolidin-1-ium-1-ylmethyl)-1,2-oxazole chloride
PubChem CID14618
Molecular FormulaC14H17ClN2O
Molecular Weight264.76 g/mol
Exact Mass264.10
IUPAC Name5-phenyl-3-(pyrrolidin-1-ium-1-ylmethyl)-1,2-oxazole chloride
SMILES[Cl-].c1ccc(-c2cc(C[NH+]3CCCC3)no2)cc1
InChIInChI=1S/C14H16N2O.ClH/c1-2-6-12(7-3-1)14-10-13(15-17-14)11-16-8-4-5-9-16;/h1-3,6-7,10H,4-5,8-9,11H2;1H
InChIKeyJUJOOLXUTJFCPF-UHFFFAOYSA-N
XLogP-1.48
TPSA30.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.76
LogP ≤ 5-1.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-Propyl-5-(3-p-tolylisoxazol-5-yl)-1,2,3,6-tetrahydropyridine
CID 9817231
N-cyclopentyl-5-(4-methylphenyl)-1,2-oxazole-3-carboxamide
CID 1093781
5-(4-chlorophenyl)-N-[3-(diethylamino)propyl]-1,2-oxazole-3-carboxamide
CID 3243805
Azepan-1-yl-(5-phenyl-isoxazol-3-yl)-methanone
CID 1093742
N-cyclohexyl-5-(4-methylphenyl)-3-isoxazolecarboxamide
CID 1093785
5-(4-chlorophenyl)-N-cyclopentyl-1,2-oxazole-3-carboxamide
CID 6619223
5-(3-chlorophenyl)-N-cyclopentyl-3-isoxazolecarboxamide
CID 15993274
N-cyclopentyl-5-(4-fluorophenyl)isoxazole-3-carboxamide
CID 17252686
N-[3-(4-morpholinyl)propyl]-5-phenyl-3-isoxazolecarboxamide
CID 2217157
N-(3-(2-hydroxynicotinamido)propyl)-5-phenylisoxazole-3-carboxamide
CID 60167648
N-cyclopentyl-5-phenyl-1,2-oxazole-3-carboxamide
CID 1093736
5-(2-chlorophenyl)-N-cyclopentyl-1,2-oxazole-3-carboxamide
CID 1093861

Frequently Asked Questions

What is the IUPAC name of 5-phenyl-3-(pyrrolidin-1-ium-1-ylmethyl)-1,2-oxazole chloride?
The IUPAC name of 5-phenyl-3-(pyrrolidin-1-ium-1-ylmethyl)-1,2-oxazole chloride (CID 14618) is 5-phenyl-3-(pyrrolidin-1-ium-1-ylmethyl)-1,2-oxazole chloride.
What is the SMILES notation for 5-phenyl-3-(pyrrolidin-1-ium-1-ylmethyl)-1,2-oxazole chloride?
The canonical SMILES for 5-phenyl-3-(pyrrolidin-1-ium-1-ylmethyl)-1,2-oxazole chloride is [Cl-].c1ccc(-c2cc(C[NH+]3CCCC3)no2)cc1.
What is the InChIKey of 5-phenyl-3-(pyrrolidin-1-ium-1-ylmethyl)-1,2-oxazole chloride?
The InChIKey is JUJOOLXUTJFCPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O.ClH/c1-2-6-12(7-3-1)14-10-13(15-17-14)11-16-8-4-5-9-16;/h1-3,6-7,10H,4-5,8-9,11H2;1H.
What are the key properties of 5-phenyl-3-(pyrrolidin-1-ium-1-ylmethyl)-1,2-oxazole chloride?
5-phenyl-3-(pyrrolidin-1-ium-1-ylmethyl)-1,2-oxazole chloride has a molecular weight of 264.76 g/mol, XLogP of -1.48, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenyl-3-(pyrrolidin-1-ium-1-ylmethyl)-1,2-oxazole chloride is sourced from PubChem (CID 14618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).