(1,1-dimethylpiperidin-1-ium-4-yl) 2-cyclopentyl-2-(2-hydroxyphenyl)acetate bromide

C20H30BrNO3 — CID 66605372

IUPAC(1,1-dimethylpiperidin-1-ium-4-yl) 2-cyclopentyl-2-(2-hydroxyphenyl)acetate bromide
SMILESC[N+]1(C)CCC(OC(=O)C(c2ccccc2O)C2CCCC2)CC1.[Br-]
InChIInChI=1S/C20H29NO3.BrH/c1-21(2)13-11-16(12-14-21)24-20(23)19(15-7-3-4-8-15)17-9-5-6-10-18(17)22;/h5-6,9-10,15-16,19H,3-4,7-8,11-14H2,1-2H3;1H
InChIKeyZRNDXXWYWNDVMB-UHFFFAOYSA-N
MW412.37 g/mol
LogP0.45
Rot. Bonds4

About (1,1-dimethylpiperidin-1-ium-4-yl) 2-cyclopentyl-2-(2-hydroxyphenyl)acetate bromide

(1,1-dimethylpiperidin-1-ium-4-yl) 2-cyclopentyl-2-(2-hydroxyphenyl)acetate bromide (PubChem CID 66605372) has the molecular formula C20H30BrNO3 and a molecular weight of 412.37 g/mol. Its IUPAC name is (1,1-dimethylpiperidin-1-ium-4-yl) 2-cyclopentyl-2-(2-hydroxyphenyl)acetate bromide.

Molecular Properties

Compound Name(1,1-dimethylpiperidin-1-ium-4-yl) 2-cyclopentyl-2-(2-hydroxyphenyl)acetate bromide
PubChem CID66605372
Molecular FormulaC20H30BrNO3
Molecular Weight412.37 g/mol
Exact Mass411.14
IUPAC Name(1,1-dimethylpiperidin-1-ium-4-yl) 2-cyclopentyl-2-(2-hydroxyphenyl)acetate bromide
SMILESC[N+]1(C)CCC(OC(=O)C(c2ccccc2O)C2CCCC2)CC1.[Br-]
InChIInChI=1S/C20H29NO3.BrH/c1-21(2)13-11-16(12-14-21)24-20(23)19(15-7-3-4-8-15)17-9-5-6-10-18(17)22;/h5-6,9-10,15-16,19H,3-4,7-8,11-14H2,1-2H3;1H
InChIKeyZRNDXXWYWNDVMB-UHFFFAOYSA-N
XLogP0.45
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.37
LogP ≤ 50.45
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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Related Compounds

[(3R)-1,1-dimethylpyrrolidin-1-ium-3-yl] 2-cyclopentyl-2-phenylacetate bromide
CID 175992940
2-cyclohexyl-2-(2-hydroxyphenyl)acetic acid
CID 22178850
(1,1-dimethylpiperidin-1-ium-4-yl) 2-anilino-2-phenylacetate;methane
CID 157204595
(1-ethyl-1-methylpiperidin-1-ium-4-yl) 2-(1,2-benzoxazol-3-yl)-2-cyclohexylacetate
CID 70537679
(1,1-dimethylpyrrolidin-1-ium-3-yl) 2-hydroxy-2-(2-phenylphenyl)acetate chloride
CID 170549723
(1,1-dimethylpiperidin-1-ium-4-yl) 3-anilino-2-phenylpropanoate
CID 91041192
2-[(S)-amino(cyclopentyl)methyl]phenol
CID 130665653
(1,1-dimethylpiperidin-1-ium-4-yl) 3-methyl-2-phenylpentanoate;methyl hydrogen sulfate
CID 126960149
2-(2-hydroxyphenyl)-2-(oxan-4-yl)acetic acid
CID 105497526
[1-[5-[4-(2,2-diphenylacetyl)oxy-1-methylpiperidin-1-ium-1-yl]pentyl]-1-methylpiperidin-1-ium-4-yl] 2,2-diphenylacetate
CID 56610032
2-cyclobutyl-2-(2-methylphenyl)acetic acid
CID 83687024
2-cyclopentyl-2-(2-methoxyphenyl)ethanethioamide
CID 82087243

Frequently Asked Questions

What is the IUPAC name of (1,1-dimethylpiperidin-1-ium-4-yl) 2-cyclopentyl-2-(2-hydroxyphenyl)acetate bromide?
The IUPAC name of (1,1-dimethylpiperidin-1-ium-4-yl) 2-cyclopentyl-2-(2-hydroxyphenyl)acetate bromide (CID 66605372) is (1,1-dimethylpiperidin-1-ium-4-yl) 2-cyclopentyl-2-(2-hydroxyphenyl)acetate bromide.
What is the SMILES notation for (1,1-dimethylpiperidin-1-ium-4-yl) 2-cyclopentyl-2-(2-hydroxyphenyl)acetate bromide?
The canonical SMILES for (1,1-dimethylpiperidin-1-ium-4-yl) 2-cyclopentyl-2-(2-hydroxyphenyl)acetate bromide is C[N+]1(C)CCC(OC(=O)C(c2ccccc2O)C2CCCC2)CC1.[Br-].
What is the InChIKey of (1,1-dimethylpiperidin-1-ium-4-yl) 2-cyclopentyl-2-(2-hydroxyphenyl)acetate bromide?
The InChIKey is ZRNDXXWYWNDVMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO3.BrH/c1-21(2)13-11-16(12-14-21)24-20(23)19(15-7-3-4-8-15)17-9-5-6-10-18(17)22;/h5-6,9-10,15-16,19H,3-4,7-8,11-14H2,1-2H3;1H.
What are the key properties of (1,1-dimethylpiperidin-1-ium-4-yl) 2-cyclopentyl-2-(2-hydroxyphenyl)acetate bromide?
(1,1-dimethylpiperidin-1-ium-4-yl) 2-cyclopentyl-2-(2-hydroxyphenyl)acetate bromide has a molecular weight of 412.37 g/mol, XLogP of 0.45, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-dimethylpiperidin-1-ium-4-yl) 2-cyclopentyl-2-(2-hydroxyphenyl)acetate bromide is sourced from PubChem (CID 66605372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).