tert-butyl 4-[(3R)-3-(3,5-dichlorophenyl)-1-oxido-3-(trifluoromethyl)-2,4-dihydropyrrol-1-ium-5-yl]-2-methylbenzoate

C23H22Cl2F3NO3 — CID 89496876

IUPACtert-butyl 4-[(3R)-3-(3,5-dichlorophenyl)-1-oxido-3-(trifluoromethyl)-2,4-dihydropyrrol-1-ium-5-yl]-2-methylbenzoate
SMILESCc1cc(C2=[N+]([O-])C[C@@](c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1C(=O)OC(C)(C)C
InChIInChI=1S/C23H22Cl2F3NO3/c1-13-7-14(5-6-18(13)20(30)32-21(2,3)4)19-11-22(12-29(19)31,23(26,27)28)15-8-16(24)10-17(25)9-15/h5-10H,11-12H2,1-4H3/t22-/m0/s1
InChIKeyYZRHDBPUIZAORN-QFIPXVFZSA-N
MW488.33 g/mol
LogP6.46
Rot. Bonds3

About tert-butyl 4-[(3R)-3-(3,5-dichlorophenyl)-1-oxido-3-(trifluoromethyl)-2,4-dihydropyrrol-1-ium-5-yl]-2-methylbenzoate

tert-butyl 4-[(3R)-3-(3,5-dichlorophenyl)-1-oxido-3-(trifluoromethyl)-2,4-dihydropyrrol-1-ium-5-yl]-2-methylbenzoate (PubChem CID 89496876) has the molecular formula C23H22Cl2F3NO3 and a molecular weight of 488.33 g/mol. Its IUPAC name is tert-butyl 4-[(3R)-3-(3,5-dichlorophenyl)-1-oxido-3-(trifluoromethyl)-2,4-dihydropyrrol-1-ium-5-yl]-2-methylbenzoate.

Molecular Properties

Compound Nametert-butyl 4-[(3R)-3-(3,5-dichlorophenyl)-1-oxido-3-(trifluoromethyl)-2,4-dihydropyrrol-1-ium-5-yl]-2-methylbenzoate
PubChem CID89496876
Molecular FormulaC23H22Cl2F3NO3
Molecular Weight488.33 g/mol
Exact Mass487.09
IUPAC Nametert-butyl 4-[(3R)-3-(3,5-dichlorophenyl)-1-oxido-3-(trifluoromethyl)-2,4-dihydropyrrol-1-ium-5-yl]-2-methylbenzoate
SMILESCc1cc(C2=[N+]([O-])C[C@@](c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1C(=O)OC(C)(C)C
InChIInChI=1S/C23H22Cl2F3NO3/c1-13-7-14(5-6-18(13)20(30)32-21(2,3)4)19-11-22(12-29(19)31,23(26,27)28)15-8-16(24)10-17(25)9-15/h5-10H,11-12H2,1-4H3/t22-/m0/s1
InChIKeyYZRHDBPUIZAORN-QFIPXVFZSA-N
XLogP6.46
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.33
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(3R)-3-(3,5-dichlorophenyl)-1-oxido-3-(trifluoromethyl)-2,4-dihydropyrrol-1-ium-5-yl]-2-methylbenzoate?
The IUPAC name of tert-butyl 4-[(3R)-3-(3,5-dichlorophenyl)-1-oxido-3-(trifluoromethyl)-2,4-dihydropyrrol-1-ium-5-yl]-2-methylbenzoate (CID 89496876) is tert-butyl 4-[(3R)-3-(3,5-dichlorophenyl)-1-oxido-3-(trifluoromethyl)-2,4-dihydropyrrol-1-ium-5-yl]-2-methylbenzoate.
What is the SMILES notation for tert-butyl 4-[(3R)-3-(3,5-dichlorophenyl)-1-oxido-3-(trifluoromethyl)-2,4-dihydropyrrol-1-ium-5-yl]-2-methylbenzoate?
The canonical SMILES for tert-butyl 4-[(3R)-3-(3,5-dichlorophenyl)-1-oxido-3-(trifluoromethyl)-2,4-dihydropyrrol-1-ium-5-yl]-2-methylbenzoate is Cc1cc(C2=[N+]([O-])C[C@@](c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-[(3R)-3-(3,5-dichlorophenyl)-1-oxido-3-(trifluoromethyl)-2,4-dihydropyrrol-1-ium-5-yl]-2-methylbenzoate?
The InChIKey is YZRHDBPUIZAORN-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H22Cl2F3NO3/c1-13-7-14(5-6-18(13)20(30)32-21(2,3)4)19-11-22(12-29(19)31,23(26,27)28)15-8-16(24)10-17(25)9-15/h5-10H,11-12H2,1-4H3/t22-/m0/s1.
What are the key properties of tert-butyl 4-[(3R)-3-(3,5-dichlorophenyl)-1-oxido-3-(trifluoromethyl)-2,4-dihydropyrrol-1-ium-5-yl]-2-methylbenzoate?
tert-butyl 4-[(3R)-3-(3,5-dichlorophenyl)-1-oxido-3-(trifluoromethyl)-2,4-dihydropyrrol-1-ium-5-yl]-2-methylbenzoate has a molecular weight of 488.33 g/mol, XLogP of 6.46, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(3R)-3-(3,5-dichlorophenyl)-1-oxido-3-(trifluoromethyl)-2,4-dihydropyrrol-1-ium-5-yl]-2-methylbenzoate is sourced from PubChem (CID 89496876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).