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

C19H28BrNO2 — CID 175992940

IUPAC[(3R)-1,1-dimethylpyrrolidin-1-ium-3-yl] 2-cyclopentyl-2-phenylacetate bromide
SMILESC[N+]1(C)CC[C@@H](OC(=O)C(c2ccccc2)C2CCCC2)C1.[Br-]
InChIInChI=1S/C19H28NO2.BrH/c1-20(2)13-12-17(14-20)22-19(21)18(16-10-6-7-11-16)15-8-4-3-5-9-15;/h3-5,8-9,16-18H,6-7,10-14H2,1-2H3;1H/q+1;/p-1/t17-,18?;/m1./s1
InChIKeyGELGJWQUBUWWKR-XRVQSCEISA-M
MW382.34 g/mol
LogP0.36
Rot. Bonds4

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

[(3R)-1,1-dimethylpyrrolidin-1-ium-3-yl] 2-cyclopentyl-2-phenylacetate bromide (PubChem CID 175992940) has the molecular formula C19H28BrNO2 and a molecular weight of 382.34 g/mol. Its IUPAC name is [(3R)-1,1-dimethylpyrrolidin-1-ium-3-yl] 2-cyclopentyl-2-phenylacetate bromide.

Molecular Properties

Compound Name[(3R)-1,1-dimethylpyrrolidin-1-ium-3-yl] 2-cyclopentyl-2-phenylacetate bromide
PubChem CID175992940
Molecular FormulaC19H28BrNO2
Molecular Weight382.34 g/mol
Exact Mass381.13
IUPAC Name[(3R)-1,1-dimethylpyrrolidin-1-ium-3-yl] 2-cyclopentyl-2-phenylacetate bromide
SMILESC[N+]1(C)CC[C@@H](OC(=O)C(c2ccccc2)C2CCCC2)C1.[Br-]
InChIInChI=1S/C19H28NO2.BrH/c1-20(2)13-12-17(14-20)22-19(21)18(16-10-6-7-11-16)15-8-4-3-5-9-15;/h3-5,8-9,16-18H,6-7,10-14H2,1-2H3;1H/q+1;/p-1/t17-,18?;/m1./s1
InChIKeyGELGJWQUBUWWKR-XRVQSCEISA-M
XLogP0.36
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.34
LogP ≤ 50.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1,1-dimethylpiperidin-1-ium-4-yl) 2-cyclopentyl-2-(2-hydroxyphenyl)acetate bromide
CID 66605372
[(1R)-2-methyl-2-[(1S)-1-phenylethyl]-2-azoniabicyclo[2.2.1]heptan-7-yl] 2-cyclopentyl-2-phenylacetate
CID 24894802
(1,1-dimethylpiperidin-1-ium-4-yl) 2-anilino-2-phenylacetate;methane
CID 157204595
(1-benzylpyrrolidin-3-yl) 2-cyclopentyl-2-phenylacetate
CID 117065975
[(3R)-1,1-dimethylpyrrolidin-1-ium-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate bromide
CID 16733901
[(1R,5S)-8-methyl-8-[(4-pentylphenyl)methyl]-8-azoniabicyclo[3.2.1]octan-3-yl] 2-cyclohexyl-2-phenylacetate bromide
CID 71301075
methyl 2-cyclopropyl-2-phenylacetate
CID 82075532
(1,1-dimethylpyrrolidin-1-ium-3-yl) 2-hydroxy-2-(2-phenylphenyl)acetate chloride
CID 170549723
[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
[(3S)-1,1-dimethylpyrrolidin-1-ium-3-yl] (2S)-2-cyclohexyl-2-hydroxy-2-phenylacetate
CID 21356427
(1,1-dimethylpyrrolidin-1-ium-3-yl) (2S)-2-cyclopentyl-2-hydroxy-2-phenylacetate chloride
CID 67246707
2-(2-cyclohexyl-2-phenylacetyl)oxyethyl-diethyl-methylazanium bromide
CID 21149401

Frequently Asked Questions

What is the IUPAC name of [(3R)-1,1-dimethylpyrrolidin-1-ium-3-yl] 2-cyclopentyl-2-phenylacetate bromide?
The IUPAC name of [(3R)-1,1-dimethylpyrrolidin-1-ium-3-yl] 2-cyclopentyl-2-phenylacetate bromide (CID 175992940) is [(3R)-1,1-dimethylpyrrolidin-1-ium-3-yl] 2-cyclopentyl-2-phenylacetate bromide.
What is the SMILES notation for [(3R)-1,1-dimethylpyrrolidin-1-ium-3-yl] 2-cyclopentyl-2-phenylacetate bromide?
The canonical SMILES for [(3R)-1,1-dimethylpyrrolidin-1-ium-3-yl] 2-cyclopentyl-2-phenylacetate bromide is C[N+]1(C)CC[C@@H](OC(=O)C(c2ccccc2)C2CCCC2)C1.[Br-].
What is the InChIKey of [(3R)-1,1-dimethylpyrrolidin-1-ium-3-yl] 2-cyclopentyl-2-phenylacetate bromide?
The InChIKey is GELGJWQUBUWWKR-XRVQSCEISA-M. The full InChI is InChI=1S/C19H28NO2.BrH/c1-20(2)13-12-17(14-20)22-19(21)18(16-10-6-7-11-16)15-8-4-3-5-9-15;/h3-5,8-9,16-18H,6-7,10-14H2,1-2H3;1H/q+1;/p-1/t17-,18?;/m1./s1.
What are the key properties of [(3R)-1,1-dimethylpyrrolidin-1-ium-3-yl] 2-cyclopentyl-2-phenylacetate bromide?
[(3R)-1,1-dimethylpyrrolidin-1-ium-3-yl] 2-cyclopentyl-2-phenylacetate bromide has a molecular weight of 382.34 g/mol, XLogP of 0.36, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1,1-dimethylpyrrolidin-1-ium-3-yl] 2-cyclopentyl-2-phenylacetate bromide is sourced from PubChem (CID 175992940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).