dimethyl (3S,4S,5R)-2-benzoyl-5-(trifluoromethyl)pyrazolidin-1-ide-3,4-dicarboxylate

C15H14F3N2O5- — CID 134852750

IUPACdimethyl (3S,4S,5R)-2-benzoyl-5-(trifluoromethyl)pyrazolidin-1-ide-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/C15H14F3N2O5/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/h3-7,9-11H,1-2H3/q-1/t9-,10+,11-/m1/s1
InChIKeySKLNWUKWBRTFLB-OUAUKWLOSA-N
MW359.28 g/mol
LogP1.69
Rot. Bonds3

About dimethyl (3S,4S,5R)-2-benzoyl-5-(trifluoromethyl)pyrazolidin-1-ide-3,4-dicarboxylate

dimethyl (3S,4S,5R)-2-benzoyl-5-(trifluoromethyl)pyrazolidin-1-ide-3,4-dicarboxylate (PubChem CID 134852750) has the molecular formula C15H14F3N2O5- and a molecular weight of 359.28 g/mol. Its IUPAC name is dimethyl (3S,4S,5R)-2-benzoyl-5-(trifluoromethyl)pyrazolidin-1-ide-3,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl (3S,4S,5R)-2-benzoyl-5-(trifluoromethyl)pyrazolidin-1-ide-3,4-dicarboxylate
PubChem CID134852750
Molecular FormulaC15H14F3N2O5-
Molecular Weight359.28 g/mol
Exact Mass359.09
IUPAC Namedimethyl (3S,4S,5R)-2-benzoyl-5-(trifluoromethyl)pyrazolidin-1-ide-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/C15H14F3N2O5/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/h3-7,9-11H,1-2H3/q-1/t9-,10+,11-/m1/s1
InChIKeySKLNWUKWBRTFLB-OUAUKWLOSA-N
XLogP1.69
TPSA87.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.28
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

dimethyl (1R,2R,3S,4S)-7-benzoyl-7-azabicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 101084021
methyl (2S,3S)-1-methyl-3-phenylaziridine-2-carboxylate
CID 101194105
methyl (2S,3S)-1-benzyl-3-(trifluoromethyl)aziridine-2-carboxylate
CID 15487669
dimethyl (3S,6S)-1,2-dibenzoyldiazinane-3,6-dicarboxylate
CID 10341495
methyl (4S,5R)-3-benzoyl-2,2,5-trimethyl-1,3-oxazolidine-4-carboxylate
CID 11346457
dimethyl (2R,3S,4S,5R)-1-methyl-2,5-diphenylpyrrolidine-3,4-dicarboxylate
CID 13169497
dimethyl (3R,4S,5R)-2-phenyl-3-(trifluoromethyl)-1,2-oxazolidine-4,5-dicarboxylate
CID 102443687
methyl 8-benzoyl-3-hydroxy-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 21155606
methyl (2S,4S)-1-benzoyl-4-fluoropyrrolidine-2-carboxylate
CID 54485156
dimethyl (2S,3S,4R,5S)-2,5-diphenylpyrrolidine-3,4-dicarboxylate
CID 101203348
cis-(2S,4R)-3-methoxycarbonyl-2,4-diphenylcyclobutane-1-carboxylic acid
CID 686165
methyl (2S,3R)-3-methyl-1-tritylaziridine-2-carboxylate
CID 24865488

Frequently Asked Questions

What is the IUPAC name of dimethyl (3S,4S,5R)-2-benzoyl-5-(trifluoromethyl)pyrazolidin-1-ide-3,4-dicarboxylate?
The IUPAC name of dimethyl (3S,4S,5R)-2-benzoyl-5-(trifluoromethyl)pyrazolidin-1-ide-3,4-dicarboxylate (CID 134852750) is dimethyl (3S,4S,5R)-2-benzoyl-5-(trifluoromethyl)pyrazolidin-1-ide-3,4-dicarboxylate.
What is the SMILES notation for dimethyl (3S,4S,5R)-2-benzoyl-5-(trifluoromethyl)pyrazolidin-1-ide-3,4-dicarboxylate?
The canonical SMILES for dimethyl (3S,4S,5R)-2-benzoyl-5-(trifluoromethyl)pyrazolidin-1-ide-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)pyrazolidin-1-ide-3,4-dicarboxylate?
The InChIKey is SKLNWUKWBRTFLB-OUAUKWLOSA-N. The full InChI is InChI=1S/C15H14F3N2O5/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/h3-7,9-11H,1-2H3/q-1/t9-,10+,11-/m1/s1.
What are the key properties of dimethyl (3S,4S,5R)-2-benzoyl-5-(trifluoromethyl)pyrazolidin-1-ide-3,4-dicarboxylate?
dimethyl (3S,4S,5R)-2-benzoyl-5-(trifluoromethyl)pyrazolidin-1-ide-3,4-dicarboxylate has a molecular weight of 359.28 g/mol, XLogP of 1.69, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (3S,4S,5R)-2-benzoyl-5-(trifluoromethyl)pyrazolidin-1-ide-3,4-dicarboxylate is sourced from PubChem (CID 134852750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).