dimethyl (3S,4S,5R)-2-benzoyl-5-(trifluoromethyl)pyrazolidine-3,4-dicarboxylate

C15H15F3N2O5 — CID 134852260

IUPACdimethyl (3S,4S,5R)-2-benzoyl-5-(trifluoromethyl)pyrazolidine-3,4-dicarboxylate
SMILESCOC(=O)[C@@H]1[C@@H](C(=O)OC)N(C(=O)c2ccccc2)N[C@H]1C(F)(F)F
InChIInChI=1S/C15H15F3N2O5/c1-24-13(22)9-10(14(23)25-2)20(19-11(9)15(16,17)18)12(21)8-6-4-3-5-7-8/h3-7,9-11,19H,1-2H3/t9-,10+,11-/m1/s1
InChIKeyIGKXMHSIUZAYKK-OUAUKWLOSA-N
MW360.29 g/mol
LogP0.91
Rot. Bonds3

About dimethyl (3S,4S,5R)-2-benzoyl-5-(trifluoromethyl)pyrazolidine-3,4-dicarboxylate

dimethyl (3S,4S,5R)-2-benzoyl-5-(trifluoromethyl)pyrazolidine-3,4-dicarboxylate (PubChem CID 134852260) has the molecular formula C15H15F3N2O5 and a molecular weight of 360.29 g/mol. Its IUPAC name is dimethyl (3S,4S,5R)-2-benzoyl-5-(trifluoromethyl)pyrazolidine-3,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl (3S,4S,5R)-2-benzoyl-5-(trifluoromethyl)pyrazolidine-3,4-dicarboxylate
PubChem CID134852260
Molecular FormulaC15H15F3N2O5
Molecular Weight360.29 g/mol
Exact Mass360.09
IUPAC Namedimethyl (3S,4S,5R)-2-benzoyl-5-(trifluoromethyl)pyrazolidine-3,4-dicarboxylate
SMILESCOC(=O)[C@@H]1[C@@H](C(=O)OC)N(C(=O)c2ccccc2)N[C@H]1C(F)(F)F
InChIInChI=1S/C15H15F3N2O5/c1-24-13(22)9-10(14(23)25-2)20(19-11(9)15(16,17)18)12(21)8-6-4-3-5-7-8/h3-7,9-11,19H,1-2H3/t9-,10+,11-/m1/s1
InChIKeyIGKXMHSIUZAYKK-OUAUKWLOSA-N
XLogP0.91
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.29
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

dimethyl (3R,4S,5R)-2-benzoyl-5-(trifluoromethyl)pyrazolidine-3,4-dicarboxylate
CID 134852591
dimethyl (3R,4S,5R)-2-benzoyl-5-(trifluoromethyl)pyrazolidin-1-ide-3,4-dicarboxylate
CID 134852749
dimethyl (3S,4S,5R)-2-benzoyl-5-(trifluoromethyl)pyrazolidin-1-ide-3,4-dicarboxylate
CID 134852750
(Z,3S)-3-[benzoyl-(2,2,2-trifluoroethylamino)amino]-1,4-dimethoxy-4-oxobut-1-en-1-olate
CID 134853676
methyl (3R,4S)-1-(4-fluorobenzoyl)-4-prop-2-enyl-3-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-3-carboxylate
CID 123250529
Ethyl 1-benzamido-3-(5-fluorohepta-1,3,5-trien-2-yl)-5-oxopyrrolidine-2-carboxylate
CID 123566104
Methyl 1-(4-fluorobenzoyl)-3-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-3-carboxylate
CID 141443839
methyl (3R,5R)-2-benzoyl-5-methylpyrazolidine-3-carboxylate
CID 24773175
ethyl (3S,3aS,6aS)-1-benzoyl-3,3a,4,6a-tetrahydro-2H-cyclopenta[c]pyrazole-3-carboxylate
CID 101808286
Dimethyl 2-[(4-fluorobenzoyl)amino]succinate
CID 6611930
(3R,5R)-2-benzoyl-5-methyl-1-(2,2,2-trifluoroacetyl)pyrazolidine-3-carboxylic acid
CID 24774389
Methyl 2-[3-[(2,4-difluorobenzoyl)amino]propanoylamino]-4-methylpentanoate
CID 51192748

Frequently Asked Questions

What is the IUPAC name of dimethyl (3S,4S,5R)-2-benzoyl-5-(trifluoromethyl)pyrazolidine-3,4-dicarboxylate?
The IUPAC name of dimethyl (3S,4S,5R)-2-benzoyl-5-(trifluoromethyl)pyrazolidine-3,4-dicarboxylate (CID 134852260) is dimethyl (3S,4S,5R)-2-benzoyl-5-(trifluoromethyl)pyrazolidine-3,4-dicarboxylate.
What is the SMILES notation for dimethyl (3S,4S,5R)-2-benzoyl-5-(trifluoromethyl)pyrazolidine-3,4-dicarboxylate?
The canonical SMILES for dimethyl (3S,4S,5R)-2-benzoyl-5-(trifluoromethyl)pyrazolidine-3,4-dicarboxylate is COC(=O)[C@@H]1[C@@H](C(=O)OC)N(C(=O)c2ccccc2)N[C@H]1C(F)(F)F.
What is the InChIKey of dimethyl (3S,4S,5R)-2-benzoyl-5-(trifluoromethyl)pyrazolidine-3,4-dicarboxylate?
The InChIKey is IGKXMHSIUZAYKK-OUAUKWLOSA-N. The full InChI is InChI=1S/C15H15F3N2O5/c1-24-13(22)9-10(14(23)25-2)20(19-11(9)15(16,17)18)12(21)8-6-4-3-5-7-8/h3-7,9-11,19H,1-2H3/t9-,10+,11-/m1/s1.
What are the key properties of dimethyl (3S,4S,5R)-2-benzoyl-5-(trifluoromethyl)pyrazolidine-3,4-dicarboxylate?
dimethyl (3S,4S,5R)-2-benzoyl-5-(trifluoromethyl)pyrazolidine-3,4-dicarboxylate has a molecular weight of 360.29 g/mol, XLogP of 0.91, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (3S,4S,5R)-2-benzoyl-5-(trifluoromethyl)pyrazolidine-3,4-dicarboxylate is sourced from PubChem (CID 134852260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).