[(1R,2S)-7,7-dimethyl-7-azoniabicyclo[2.2.1]heptan-2-yl] (2S)-2-cyclopentyl-2-hydroxy-2-phenylacetate;2-methylbenzenesulfonate

C28H37NO6S — CID 140574998

IUPAC[(1R,2S)-7,7-dimethyl-7-azoniabicyclo[2.2.1]heptan-2-yl] (2S)-2-cyclopentyl-2-hydroxy-2-phenylacetate;2-methylbenzenesulfonate
SMILESC[N+]1(C)C2CC[C@@H]1[C@@H](OC(=O)[C@@](O)(c1ccccc1)C1CCCC1)C2.Cc1ccccc1S(=O)(=O)[O-]
InChIInChI=1S/C21H30NO3.C7H8O3S/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;1-6-4-2-3-5-7(6)11(8,9)10/h3-5,8-9,16-19,24H,6-7,10-14H2,1-2H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1/t17?,18-,19+,21-;/m1./s1
InChIKeyWRAXXTVPVNFCNS-LSISASRDSA-M
MW515.67 g/mol
LogP3.89
Rot. Bonds5

About [(1R,2S)-7,7-dimethyl-7-azoniabicyclo[2.2.1]heptan-2-yl] (2S)-2-cyclopentyl-2-hydroxy-2-phenylacetate;2-methylbenzenesulfonate

[(1R,2S)-7,7-dimethyl-7-azoniabicyclo[2.2.1]heptan-2-yl] (2S)-2-cyclopentyl-2-hydroxy-2-phenylacetate;2-methylbenzenesulfonate (PubChem CID 140574998) has the molecular formula C28H37NO6S and a molecular weight of 515.67 g/mol. Its IUPAC name is [(1R,2S)-7,7-dimethyl-7-azoniabicyclo[2.2.1]heptan-2-yl] (2S)-2-cyclopentyl-2-hydroxy-2-phenylacetate;2-methylbenzenesulfonate.

Molecular Properties

Compound Name[(1R,2S)-7,7-dimethyl-7-azoniabicyclo[2.2.1]heptan-2-yl] (2S)-2-cyclopentyl-2-hydroxy-2-phenylacetate;2-methylbenzenesulfonate
PubChem CID140574998
Molecular FormulaC28H37NO6S
Molecular Weight515.67 g/mol
Exact Mass515.23
IUPAC Name[(1R,2S)-7,7-dimethyl-7-azoniabicyclo[2.2.1]heptan-2-yl] (2S)-2-cyclopentyl-2-hydroxy-2-phenylacetate;2-methylbenzenesulfonate
SMILESC[N+]1(C)C2CC[C@@H]1[C@@H](OC(=O)[C@@](O)(c1ccccc1)C1CCCC1)C2.Cc1ccccc1S(=O)(=O)[O-]
InChIInChI=1S/C21H30NO3.C7H8O3S/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;1-6-4-2-3-5-7(6)11(8,9)10/h3-5,8-9,16-19,24H,6-7,10-14H2,1-2H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1/t17?,18-,19+,21-;/m1./s1
InChIKeyWRAXXTVPVNFCNS-LSISASRDSA-M
XLogP3.89
TPSA103.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.67
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze [(1R,2S)-7,7-dimethyl-7-azoniabicyclo[2.2.1]heptan-2-yl] (2S)-2-cyclopentyl-2-hydroxy-2-phenylacetate;2-methylbenzenesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-7,7-dimethyl-7-azoniabicyclo[2.2.1]heptan-2-yl] (2S)-2-cyclopentyl-2-hydroxy-2-phenylacetate;2-methylbenzenesulfonate?
The IUPAC name of [(1R,2S)-7,7-dimethyl-7-azoniabicyclo[2.2.1]heptan-2-yl] (2S)-2-cyclopentyl-2-hydroxy-2-phenylacetate;2-methylbenzenesulfonate (CID 140574998) is [(1R,2S)-7,7-dimethyl-7-azoniabicyclo[2.2.1]heptan-2-yl] (2S)-2-cyclopentyl-2-hydroxy-2-phenylacetate;2-methylbenzenesulfonate.
What is the SMILES notation for [(1R,2S)-7,7-dimethyl-7-azoniabicyclo[2.2.1]heptan-2-yl] (2S)-2-cyclopentyl-2-hydroxy-2-phenylacetate;2-methylbenzenesulfonate?
The canonical SMILES for [(1R,2S)-7,7-dimethyl-7-azoniabicyclo[2.2.1]heptan-2-yl] (2S)-2-cyclopentyl-2-hydroxy-2-phenylacetate;2-methylbenzenesulfonate is C[N+]1(C)C2CC[C@@H]1[C@@H](OC(=O)[C@@](O)(c1ccccc1)C1CCCC1)C2.Cc1ccccc1S(=O)(=O)[O-].
What is the InChIKey of [(1R,2S)-7,7-dimethyl-7-azoniabicyclo[2.2.1]heptan-2-yl] (2S)-2-cyclopentyl-2-hydroxy-2-phenylacetate;2-methylbenzenesulfonate?
The InChIKey is WRAXXTVPVNFCNS-LSISASRDSA-M. The full InChI is InChI=1S/C21H30NO3.C7H8O3S/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;1-6-4-2-3-5-7(6)11(8,9)10/h3-5,8-9,16-19,24H,6-7,10-14H2,1-2H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1/t17?,18-,19+,21-;/m1./s1.
What are the key properties of [(1R,2S)-7,7-dimethyl-7-azoniabicyclo[2.2.1]heptan-2-yl] (2S)-2-cyclopentyl-2-hydroxy-2-phenylacetate;2-methylbenzenesulfonate?
[(1R,2S)-7,7-dimethyl-7-azoniabicyclo[2.2.1]heptan-2-yl] (2S)-2-cyclopentyl-2-hydroxy-2-phenylacetate;2-methylbenzenesulfonate has a molecular weight of 515.67 g/mol, XLogP of 3.89, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S)-7,7-dimethyl-7-azoniabicyclo[2.2.1]heptan-2-yl] (2S)-2-cyclopentyl-2-hydroxy-2-phenylacetate;2-methylbenzenesulfonate is sourced from PubChem (CID 140574998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).