[(2R)-7,7-dimethyl-7-azoniabicyclo[2.2.1]heptan-2-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate bromide

C21H30BrNO3 — CID 53372939

IUPAC[(2R)-7,7-dimethyl-7-azoniabicyclo[2.2.1]heptan-2-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate bromide
SMILESC[N+]1(C)C2CCC1[C@H](OC(=O)[C@](O)(c1ccccc1)C1CCCC1)C2.[Br-]
InChIInChI=1S/C21H30NO3.BrH/c1-22(2)17-12-13-18(22)19(14-17)25-20(23)21(24,16-10-6-7-11-16)15-8-4-3-5-9-15;/h3-5,8-9,16-19,24H,6-7,10-14H2,1-2H3;1H/q+1;/p-1/t17?,18?,19-,21+;/m1./s1
InChIKeyAXTLCDVPUZHEPY-MNESDYOASA-M
MW424.38 g/mol
LogP-0.01
Rot. Bonds4

About [(2R)-7,7-dimethyl-7-azoniabicyclo[2.2.1]heptan-2-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate bromide

[(2R)-7,7-dimethyl-7-azoniabicyclo[2.2.1]heptan-2-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate bromide (PubChem CID 53372939) has the molecular formula C21H30BrNO3 and a molecular weight of 424.38 g/mol. Its IUPAC name is [(2R)-7,7-dimethyl-7-azoniabicyclo[2.2.1]heptan-2-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate bromide.

Molecular Properties

Compound Name[(2R)-7,7-dimethyl-7-azoniabicyclo[2.2.1]heptan-2-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate bromide
PubChem CID53372939
Molecular FormulaC21H30BrNO3
Molecular Weight424.38 g/mol
Exact Mass423.14
IUPAC Name[(2R)-7,7-dimethyl-7-azoniabicyclo[2.2.1]heptan-2-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate bromide
SMILESC[N+]1(C)C2CCC1[C@H](OC(=O)[C@](O)(c1ccccc1)C1CCCC1)C2.[Br-]
InChIInChI=1S/C21H30NO3.BrH/c1-22(2)17-12-13-18(22)19(14-17)25-20(23)21(24,16-10-6-7-11-16)15-8-4-3-5-9-15;/h3-5,8-9,16-19,24H,6-7,10-14H2,1-2H3;1H/q+1;/p-1/t17?,18?,19-,21+;/m1./s1
InChIKeyAXTLCDVPUZHEPY-MNESDYOASA-M
XLogP-0.01
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.38
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 [(2R)-7,7-dimethyl-7-azoniabicyclo[2.2.1]heptan-2-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate bromide?
The IUPAC name of [(2R)-7,7-dimethyl-7-azoniabicyclo[2.2.1]heptan-2-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate bromide (CID 53372939) is [(2R)-7,7-dimethyl-7-azoniabicyclo[2.2.1]heptan-2-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate bromide.
What is the SMILES notation for [(2R)-7,7-dimethyl-7-azoniabicyclo[2.2.1]heptan-2-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate bromide?
The canonical SMILES for [(2R)-7,7-dimethyl-7-azoniabicyclo[2.2.1]heptan-2-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate bromide is C[N+]1(C)C2CCC1[C@H](OC(=O)[C@](O)(c1ccccc1)C1CCCC1)C2.[Br-].
What is the InChIKey of [(2R)-7,7-dimethyl-7-azoniabicyclo[2.2.1]heptan-2-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate bromide?
The InChIKey is AXTLCDVPUZHEPY-MNESDYOASA-M. The full InChI is InChI=1S/C21H30NO3.BrH/c1-22(2)17-12-13-18(22)19(14-17)25-20(23)21(24,16-10-6-7-11-16)15-8-4-3-5-9-15;/h3-5,8-9,16-19,24H,6-7,10-14H2,1-2H3;1H/q+1;/p-1/t17?,18?,19-,21+;/m1./s1.
What are the key properties of [(2R)-7,7-dimethyl-7-azoniabicyclo[2.2.1]heptan-2-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate bromide?
[(2R)-7,7-dimethyl-7-azoniabicyclo[2.2.1]heptan-2-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate bromide has a molecular weight of 424.38 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 [(2R)-7,7-dimethyl-7-azoniabicyclo[2.2.1]heptan-2-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate bromide is sourced from PubChem (CID 53372939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).