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

C14H17ClN2O — CID 14616

IUPAC3-phenyl-5-(pyrrolidin-1-ium-1-ylmethyl)-1,2-oxazole chloride
SMILES[Cl-].c1ccc(-c2cc(C[NH+]3CCCC3)on2)cc1
InChIInChI=1S/C14H16N2O.ClH/c1-2-6-12(7-3-1)14-10-13(17-15-14)11-16-8-4-5-9-16;/h1-3,6-7,10H,4-5,8-9,11H2;1H
InChIKeyLNXLLTBNBPLPGO-UHFFFAOYSA-N
MW264.76 g/mol
LogP-1.48
Rot. Bonds3

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

3-phenyl-5-(pyrrolidin-1-ium-1-ylmethyl)-1,2-oxazole chloride (PubChem CID 14616) has the molecular formula C14H17ClN2O and a molecular weight of 264.76 g/mol. Its IUPAC name is 3-phenyl-5-(pyrrolidin-1-ium-1-ylmethyl)-1,2-oxazole chloride.

Molecular Properties

Compound Name3-phenyl-5-(pyrrolidin-1-ium-1-ylmethyl)-1,2-oxazole chloride
PubChem CID14616
Molecular FormulaC14H17ClN2O
Molecular Weight264.76 g/mol
Exact Mass264.10
IUPAC Name3-phenyl-5-(pyrrolidin-1-ium-1-ylmethyl)-1,2-oxazole chloride
SMILES[Cl-].c1ccc(-c2cc(C[NH+]3CCCC3)on2)cc1
InChIInChI=1S/C14H16N2O.ClH/c1-2-6-12(7-3-1)14-10-13(17-15-14)11-16-8-4-5-9-16;/h1-3,6-7,10H,4-5,8-9,11H2;1H
InChIKeyLNXLLTBNBPLPGO-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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Frequently Asked Questions

What is the IUPAC name of 3-phenyl-5-(pyrrolidin-1-ium-1-ylmethyl)-1,2-oxazole chloride?
The IUPAC name of 3-phenyl-5-(pyrrolidin-1-ium-1-ylmethyl)-1,2-oxazole chloride (CID 14616) is 3-phenyl-5-(pyrrolidin-1-ium-1-ylmethyl)-1,2-oxazole chloride.
What is the SMILES notation for 3-phenyl-5-(pyrrolidin-1-ium-1-ylmethyl)-1,2-oxazole chloride?
The canonical SMILES for 3-phenyl-5-(pyrrolidin-1-ium-1-ylmethyl)-1,2-oxazole chloride is [Cl-].c1ccc(-c2cc(C[NH+]3CCCC3)on2)cc1.
What is the InChIKey of 3-phenyl-5-(pyrrolidin-1-ium-1-ylmethyl)-1,2-oxazole chloride?
The InChIKey is LNXLLTBNBPLPGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O.ClH/c1-2-6-12(7-3-1)14-10-13(17-15-14)11-16-8-4-5-9-16;/h1-3,6-7,10H,4-5,8-9,11H2;1H.
What are the key properties of 3-phenyl-5-(pyrrolidin-1-ium-1-ylmethyl)-1,2-oxazole chloride?
3-phenyl-5-(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 3-phenyl-5-(pyrrolidin-1-ium-1-ylmethyl)-1,2-oxazole chloride is sourced from PubChem (CID 14616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).