[(3R)-1,1-dimethylpyrrolidin-1-ium-3-yl] 2-(3-cyclopentyl-2-hydroxyphenyl)acetate bromide

C19H28BrNO3 — CID 67241606

IUPAC[(3R)-1,1-dimethylpyrrolidin-1-ium-3-yl] 2-(3-cyclopentyl-2-hydroxyphenyl)acetate bromide
SMILESC[N+]1(C)CC[C@@H](OC(=O)Cc2cccc(C3CCCC3)c2O)C1.[Br-]
InChIInChI=1S/C19H27NO3.BrH/c1-20(2)11-10-16(13-20)23-18(21)12-15-8-5-9-17(19(15)22)14-6-3-4-7-14;/h5,8-9,14,16H,3-4,6-7,10-13H2,1-2H3;1H/t16-;/m1./s1
InChIKeyCBDRTUXHBXWHJC-PKLMIRHRSA-N
MW398.34 g/mol
LogP-0.01
Rot. Bonds4

About [(3R)-1,1-dimethylpyrrolidin-1-ium-3-yl] 2-(3-cyclopentyl-2-hydroxyphenyl)acetate bromide

[(3R)-1,1-dimethylpyrrolidin-1-ium-3-yl] 2-(3-cyclopentyl-2-hydroxyphenyl)acetate bromide (PubChem CID 67241606) has the molecular formula C19H28BrNO3 and a molecular weight of 398.34 g/mol. Its IUPAC name is [(3R)-1,1-dimethylpyrrolidin-1-ium-3-yl] 2-(3-cyclopentyl-2-hydroxyphenyl)acetate bromide.

Molecular Properties

Compound Name[(3R)-1,1-dimethylpyrrolidin-1-ium-3-yl] 2-(3-cyclopentyl-2-hydroxyphenyl)acetate bromide
PubChem CID67241606
Molecular FormulaC19H28BrNO3
Molecular Weight398.34 g/mol
Exact Mass397.13
IUPAC Name[(3R)-1,1-dimethylpyrrolidin-1-ium-3-yl] 2-(3-cyclopentyl-2-hydroxyphenyl)acetate bromide
SMILESC[N+]1(C)CC[C@@H](OC(=O)Cc2cccc(C3CCCC3)c2O)C1.[Br-]
InChIInChI=1S/C19H27NO3.BrH/c1-20(2)11-10-16(13-20)23-18(21)12-15-8-5-9-17(19(15)22)14-6-3-4-7-14;/h5,8-9,14,16H,3-4,6-7,10-13H2,1-2H3;1H/t16-;/m1./s1
InChIKeyCBDRTUXHBXWHJC-PKLMIRHRSA-N
XLogP-0.01
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.34
LogP ≤ 5-0.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 [(3R)-1,1-dimethylpyrrolidin-1-ium-3-yl] 2-(3-cyclopentyl-2-hydroxyphenyl)acetate bromide?
The IUPAC name of [(3R)-1,1-dimethylpyrrolidin-1-ium-3-yl] 2-(3-cyclopentyl-2-hydroxyphenyl)acetate bromide (CID 67241606) is [(3R)-1,1-dimethylpyrrolidin-1-ium-3-yl] 2-(3-cyclopentyl-2-hydroxyphenyl)acetate bromide.
What is the SMILES notation for [(3R)-1,1-dimethylpyrrolidin-1-ium-3-yl] 2-(3-cyclopentyl-2-hydroxyphenyl)acetate bromide?
The canonical SMILES for [(3R)-1,1-dimethylpyrrolidin-1-ium-3-yl] 2-(3-cyclopentyl-2-hydroxyphenyl)acetate bromide is C[N+]1(C)CC[C@@H](OC(=O)Cc2cccc(C3CCCC3)c2O)C1.[Br-].
What is the InChIKey of [(3R)-1,1-dimethylpyrrolidin-1-ium-3-yl] 2-(3-cyclopentyl-2-hydroxyphenyl)acetate bromide?
The InChIKey is CBDRTUXHBXWHJC-PKLMIRHRSA-N. The full InChI is InChI=1S/C19H27NO3.BrH/c1-20(2)11-10-16(13-20)23-18(21)12-15-8-5-9-17(19(15)22)14-6-3-4-7-14;/h5,8-9,14,16H,3-4,6-7,10-13H2,1-2H3;1H/t16-;/m1./s1.
What are the key properties of [(3R)-1,1-dimethylpyrrolidin-1-ium-3-yl] 2-(3-cyclopentyl-2-hydroxyphenyl)acetate bromide?
[(3R)-1,1-dimethylpyrrolidin-1-ium-3-yl] 2-(3-cyclopentyl-2-hydroxyphenyl)acetate bromide has a molecular weight of 398.34 g/mol, XLogP of -0.01, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1,1-dimethylpyrrolidin-1-ium-3-yl] 2-(3-cyclopentyl-2-hydroxyphenyl)acetate bromide is sourced from PubChem (CID 67241606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).