(1,1-dimethylpyrrolidin-1-ium-3-yl) 2-hydroxy-2-[2-(1,3-oxazol-2-yl)phenyl]acetate

C17H21N2O4+ — CID 167085684

IUPAC(1,1-dimethylpyrrolidin-1-ium-3-yl) 2-hydroxy-2-[2-(1,3-oxazol-2-yl)phenyl]acetate
SMILESC[N+]1(C)CCC(OC(=O)C(O)c2ccccc2-c2ncco2)C1
InChIInChI=1S/C17H21N2O4/c1-19(2)9-7-12(11-19)23-17(21)15(20)13-5-3-4-6-14(13)16-18-8-10-22-16/h3-6,8,10,12,15,20H,7,9,11H2,1-2H3/q+1
InChIKeyXBXXWYUJDPDVMT-UHFFFAOYSA-N
MW317.37 g/mol
LogP1.77
Rot. Bonds4

About (1,1-dimethylpyrrolidin-1-ium-3-yl) 2-hydroxy-2-[2-(1,3-oxazol-2-yl)phenyl]acetate

(1,1-dimethylpyrrolidin-1-ium-3-yl) 2-hydroxy-2-[2-(1,3-oxazol-2-yl)phenyl]acetate (PubChem CID 167085684) has the molecular formula C17H21N2O4+ and a molecular weight of 317.37 g/mol. Its IUPAC name is (1,1-dimethylpyrrolidin-1-ium-3-yl) 2-hydroxy-2-[2-(1,3-oxazol-2-yl)phenyl]acetate.

Molecular Properties

Compound Name(1,1-dimethylpyrrolidin-1-ium-3-yl) 2-hydroxy-2-[2-(1,3-oxazol-2-yl)phenyl]acetate
PubChem CID167085684
Molecular FormulaC17H21N2O4+
Molecular Weight317.37 g/mol
Exact Mass317.15
IUPAC Name(1,1-dimethylpyrrolidin-1-ium-3-yl) 2-hydroxy-2-[2-(1,3-oxazol-2-yl)phenyl]acetate
SMILESC[N+]1(C)CCC(OC(=O)C(O)c2ccccc2-c2ncco2)C1
InChIInChI=1S/C17H21N2O4/c1-19(2)9-7-12(11-19)23-17(21)15(20)13-5-3-4-6-14(13)16-18-8-10-22-16/h3-6,8,10,12,15,20H,7,9,11H2,1-2H3/q+1
InChIKeyXBXXWYUJDPDVMT-UHFFFAOYSA-N
XLogP1.77
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.37
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1,1-dimethylpyrrolidin-1-ium-3-yl) 2-hydroxy-2-[2-(1,3-oxazol-2-yl)phenyl]acetate?
The IUPAC name of (1,1-dimethylpyrrolidin-1-ium-3-yl) 2-hydroxy-2-[2-(1,3-oxazol-2-yl)phenyl]acetate (CID 167085684) is (1,1-dimethylpyrrolidin-1-ium-3-yl) 2-hydroxy-2-[2-(1,3-oxazol-2-yl)phenyl]acetate.
What is the SMILES notation for (1,1-dimethylpyrrolidin-1-ium-3-yl) 2-hydroxy-2-[2-(1,3-oxazol-2-yl)phenyl]acetate?
The canonical SMILES for (1,1-dimethylpyrrolidin-1-ium-3-yl) 2-hydroxy-2-[2-(1,3-oxazol-2-yl)phenyl]acetate is C[N+]1(C)CCC(OC(=O)C(O)c2ccccc2-c2ncco2)C1.
What is the InChIKey of (1,1-dimethylpyrrolidin-1-ium-3-yl) 2-hydroxy-2-[2-(1,3-oxazol-2-yl)phenyl]acetate?
The InChIKey is XBXXWYUJDPDVMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N2O4/c1-19(2)9-7-12(11-19)23-17(21)15(20)13-5-3-4-6-14(13)16-18-8-10-22-16/h3-6,8,10,12,15,20H,7,9,11H2,1-2H3/q+1.
What are the key properties of (1,1-dimethylpyrrolidin-1-ium-3-yl) 2-hydroxy-2-[2-(1,3-oxazol-2-yl)phenyl]acetate?
(1,1-dimethylpyrrolidin-1-ium-3-yl) 2-hydroxy-2-[2-(1,3-oxazol-2-yl)phenyl]acetate has a molecular weight of 317.37 g/mol, XLogP of 1.77, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-dimethylpyrrolidin-1-ium-3-yl) 2-hydroxy-2-[2-(1,3-oxazol-2-yl)phenyl]acetate is sourced from PubChem (CID 167085684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).