[(3S)-1,1-dimethylpyrrolidin-1-ium-3-yl] 2-(4-cyclopentyl-3-hydroxythiophen-2-yl)acetate

C17H26NO3S+ — CID 70003431

IUPAC[(3S)-1,1-dimethylpyrrolidin-1-ium-3-yl] 2-(4-cyclopentyl-3-hydroxythiophen-2-yl)acetate
SMILESC[N+]1(C)CC[C@H](OC(=O)Cc2scc(C3CCCC3)c2O)C1
InChIInChI=1S/C17H25NO3S/c1-18(2)8-7-13(10-18)21-16(19)9-15-17(20)14(11-22-15)12-5-3-4-6-12/h11-13H,3-10H2,1-2H3/p+1/t13-/m0/s1
InChIKeyXAAIDECIAQHJAX-ZDUSSCGKSA-O
MW324.47 g/mol
LogP3.05
Rot. Bonds4

About [(3S)-1,1-dimethylpyrrolidin-1-ium-3-yl] 2-(4-cyclopentyl-3-hydroxythiophen-2-yl)acetate

[(3S)-1,1-dimethylpyrrolidin-1-ium-3-yl] 2-(4-cyclopentyl-3-hydroxythiophen-2-yl)acetate (PubChem CID 70003431) has the molecular formula C17H26NO3S+ and a molecular weight of 324.47 g/mol. Its IUPAC name is [(3S)-1,1-dimethylpyrrolidin-1-ium-3-yl] 2-(4-cyclopentyl-3-hydroxythiophen-2-yl)acetate.

Molecular Properties

Compound Name[(3S)-1,1-dimethylpyrrolidin-1-ium-3-yl] 2-(4-cyclopentyl-3-hydroxythiophen-2-yl)acetate
PubChem CID70003431
Molecular FormulaC17H26NO3S+
Molecular Weight324.47 g/mol
Exact Mass324.16
IUPAC Name[(3S)-1,1-dimethylpyrrolidin-1-ium-3-yl] 2-(4-cyclopentyl-3-hydroxythiophen-2-yl)acetate
SMILESC[N+]1(C)CC[C@H](OC(=O)Cc2scc(C3CCCC3)c2O)C1
InChIInChI=1S/C17H25NO3S/c1-18(2)8-7-13(10-18)21-16(19)9-15-17(20)14(11-22-15)12-5-3-4-6-12/h11-13H,3-10H2,1-2H3/p+1/t13-/m0/s1
InChIKeyXAAIDECIAQHJAX-ZDUSSCGKSA-O
XLogP3.05
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.47
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_hydroxy(28)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3S)-1,1-dimethylpyrrolidin-1-ium-3-yl] 2-(4-cyclopentyl-3-hydroxythiophen-2-yl)acetate?
The IUPAC name of [(3S)-1,1-dimethylpyrrolidin-1-ium-3-yl] 2-(4-cyclopentyl-3-hydroxythiophen-2-yl)acetate (CID 70003431) is [(3S)-1,1-dimethylpyrrolidin-1-ium-3-yl] 2-(4-cyclopentyl-3-hydroxythiophen-2-yl)acetate.
What is the SMILES notation for [(3S)-1,1-dimethylpyrrolidin-1-ium-3-yl] 2-(4-cyclopentyl-3-hydroxythiophen-2-yl)acetate?
The canonical SMILES for [(3S)-1,1-dimethylpyrrolidin-1-ium-3-yl] 2-(4-cyclopentyl-3-hydroxythiophen-2-yl)acetate is C[N+]1(C)CC[C@H](OC(=O)Cc2scc(C3CCCC3)c2O)C1.
What is the InChIKey of [(3S)-1,1-dimethylpyrrolidin-1-ium-3-yl] 2-(4-cyclopentyl-3-hydroxythiophen-2-yl)acetate?
The InChIKey is XAAIDECIAQHJAX-ZDUSSCGKSA-O. The full InChI is InChI=1S/C17H25NO3S/c1-18(2)8-7-13(10-18)21-16(19)9-15-17(20)14(11-22-15)12-5-3-4-6-12/h11-13H,3-10H2,1-2H3/p+1/t13-/m0/s1.
What are the key properties of [(3S)-1,1-dimethylpyrrolidin-1-ium-3-yl] 2-(4-cyclopentyl-3-hydroxythiophen-2-yl)acetate?
[(3S)-1,1-dimethylpyrrolidin-1-ium-3-yl] 2-(4-cyclopentyl-3-hydroxythiophen-2-yl)acetate has a molecular weight of 324.47 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1,1-dimethylpyrrolidin-1-ium-3-yl] 2-(4-cyclopentyl-3-hydroxythiophen-2-yl)acetate is sourced from PubChem (CID 70003431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).