[(4R,5S)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2,2-bis(3-chloro-4-fluorophenyl)-2-hydroxyacetate

C23H22Cl2F2NO4+ — CID 90896505

IUPAC[(4R,5S)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2,2-bis(3-chloro-4-fluorophenyl)-2-hydroxyacetate
SMILESC[N+]1(C)C2CC(OC(=O)C(O)(c3ccc(F)c(Cl)c3)c3ccc(F)c(Cl)c3)C[C@H]1[C@H]1OC21
InChIInChI=1S/C23H22Cl2F2NO4/c1-28(2)18-9-13(10-19(28)21-20(18)32-21)31-22(29)23(30,11-3-5-16(26)14(24)7-11)12-4-6-17(27)15(25)8-12/h3-8,13,18-21,30H,9-10H2,1-2H3/q+1/t13?,18-,19?,20+,21?/m0/s1
InChIKeyZARCLDRSMZHWCD-RJTKXLTISA-N
MW485.33 g/mol
LogP3.81
Rot. Bonds4

About [(4R,5S)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2,2-bis(3-chloro-4-fluorophenyl)-2-hydroxyacetate

[(4R,5S)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2,2-bis(3-chloro-4-fluorophenyl)-2-hydroxyacetate (PubChem CID 90896505) has the molecular formula C23H22Cl2F2NO4+ and a molecular weight of 485.33 g/mol. Its IUPAC name is [(4R,5S)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2,2-bis(3-chloro-4-fluorophenyl)-2-hydroxyacetate.

Molecular Properties

Compound Name[(4R,5S)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2,2-bis(3-chloro-4-fluorophenyl)-2-hydroxyacetate
PubChem CID90896505
Molecular FormulaC23H22Cl2F2NO4+
Molecular Weight485.33 g/mol
Exact Mass484.09
IUPAC Name[(4R,5S)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2,2-bis(3-chloro-4-fluorophenyl)-2-hydroxyacetate
SMILESC[N+]1(C)C2CC(OC(=O)C(O)(c3ccc(F)c(Cl)c3)c3ccc(F)c(Cl)c3)C[C@H]1[C@H]1OC21
InChIInChI=1S/C23H22Cl2F2NO4/c1-28(2)18-9-13(10-19(28)21-20(18)32-21)31-22(29)23(30,11-3-5-16(26)14(24)7-11)12-4-6-17(27)15(25)8-12/h3-8,13,18-21,30H,9-10H2,1-2H3/q+1/t13?,18-,19?,20+,21?/m0/s1
InChIKeyZARCLDRSMZHWCD-RJTKXLTISA-N
XLogP3.81
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.33
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(4R,5S)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2,2-bis(3-chloro-4-fluorophenyl)-2-hydroxyacetate?
The IUPAC name of [(4R,5S)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2,2-bis(3-chloro-4-fluorophenyl)-2-hydroxyacetate (CID 90896505) is [(4R,5S)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2,2-bis(3-chloro-4-fluorophenyl)-2-hydroxyacetate.
What is the SMILES notation for [(4R,5S)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2,2-bis(3-chloro-4-fluorophenyl)-2-hydroxyacetate?
The canonical SMILES for [(4R,5S)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2,2-bis(3-chloro-4-fluorophenyl)-2-hydroxyacetate is C[N+]1(C)C2CC(OC(=O)C(O)(c3ccc(F)c(Cl)c3)c3ccc(F)c(Cl)c3)C[C@H]1[C@H]1OC21.
What is the InChIKey of [(4R,5S)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2,2-bis(3-chloro-4-fluorophenyl)-2-hydroxyacetate?
The InChIKey is ZARCLDRSMZHWCD-RJTKXLTISA-N. The full InChI is InChI=1S/C23H22Cl2F2NO4/c1-28(2)18-9-13(10-19(28)21-20(18)32-21)31-22(29)23(30,11-3-5-16(26)14(24)7-11)12-4-6-17(27)15(25)8-12/h3-8,13,18-21,30H,9-10H2,1-2H3/q+1/t13?,18-,19?,20+,21?/m0/s1.
What are the key properties of [(4R,5S)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2,2-bis(3-chloro-4-fluorophenyl)-2-hydroxyacetate?
[(4R,5S)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2,2-bis(3-chloro-4-fluorophenyl)-2-hydroxyacetate has a molecular weight of 485.33 g/mol, XLogP of 3.81, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,5S)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2,2-bis(3-chloro-4-fluorophenyl)-2-hydroxyacetate is sourced from PubChem (CID 90896505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).