tert-butyl 3-oxo-4,5-diphenylpyrazolidine-1-carboxylate

C20H22N2O3 — CID 23372153

IUPACtert-butyl 3-oxo-4,5-diphenylpyrazolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1NC(=O)C(c2ccccc2)C1c1ccccc1
InChIInChI=1S/C20H22N2O3/c1-20(2,3)25-19(24)22-17(15-12-8-5-9-13-15)16(18(23)21-22)14-10-6-4-7-11-14/h4-13,16-17H,1-3H3,(H,21,23)
InChIKeyFXCHJHHRIUOACL-UHFFFAOYSA-N
MW338.41 g/mol
LogP3.79
Rot. Bonds2

About tert-butyl 3-oxo-4,5-diphenylpyrazolidine-1-carboxylate

tert-butyl 3-oxo-4,5-diphenylpyrazolidine-1-carboxylate (PubChem CID 23372153) has the molecular formula C20H22N2O3 and a molecular weight of 338.41 g/mol. Its IUPAC name is tert-butyl 3-oxo-4,5-diphenylpyrazolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-oxo-4,5-diphenylpyrazolidine-1-carboxylate
PubChem CID23372153
Molecular FormulaC20H22N2O3
Molecular Weight338.41 g/mol
Exact Mass338.16
IUPAC Nametert-butyl 3-oxo-4,5-diphenylpyrazolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1NC(=O)C(c2ccccc2)C1c1ccccc1
InChIInChI=1S/C20H22N2O3/c1-20(2,3)25-19(24)22-17(15-12-8-5-9-13-15)16(18(23)21-22)14-10-6-4-7-11-14/h4-13,16-17H,1-3H3,(H,21,23)
InChIKeyFXCHJHHRIUOACL-UHFFFAOYSA-N
XLogP3.79
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(1R)-1-phenylethyl] (4R,5S)-3-oxo-4,5-diphenylpyrazolidine-1-carboxylate
CID 54556262
tert-butyl 3-oxo-5-phenylpyrazolidine-1-carboxylate
CID 102258450
tert-butyl (2R,3R)-2,3-diphenylaziridine-1-carboxylate
CID 101106252
(4-nitrophenyl) 3-oxo-4,5-diphenylpyrazolidine-1-carboxylate
CID 15287761
tert-butyl 3-methyl-2-oxo-4-phenylazetidine-1-carboxylate
CID 21299736
tert-butyl (1R,2R,4S,5S)-3-oxo-2,4-diphenyl-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate
CID 10785704
tert-butyl (3S)-3-acetyl-2-oxo-4-phenylazetidine-1-carboxylate
CID 67735629
tert-butyl (4S)-2-oxo-4-phenylazetidine-1-carboxylate
CID 42598467
tert-butyl (5R)-6-oxo-5-phenyl-2,7-diazaspiro[3.4]octane-2-carboxylate
CID 97111335
tert-butyl (4S)-2-oxo-4-phenylimidazolidine-1-carboxylate
CID 155394671
tert-butyl 3-(2-methoxypropan-2-yloxy)-2-oxo-4-phenylazetidine-1-carboxylate
CID 11988555
tert-butyl (3S,4S)-3-benzoyloxy-2-oxo-4-phenylazetidine-1-carboxylate
CID 146032902

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-oxo-4,5-diphenylpyrazolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-oxo-4,5-diphenylpyrazolidine-1-carboxylate (CID 23372153) is tert-butyl 3-oxo-4,5-diphenylpyrazolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-oxo-4,5-diphenylpyrazolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-oxo-4,5-diphenylpyrazolidine-1-carboxylate is CC(C)(C)OC(=O)N1NC(=O)C(c2ccccc2)C1c1ccccc1.
What is the InChIKey of tert-butyl 3-oxo-4,5-diphenylpyrazolidine-1-carboxylate?
The InChIKey is FXCHJHHRIUOACL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O3/c1-20(2,3)25-19(24)22-17(15-12-8-5-9-13-15)16(18(23)21-22)14-10-6-4-7-11-14/h4-13,16-17H,1-3H3,(H,21,23).
What are the key properties of tert-butyl 3-oxo-4,5-diphenylpyrazolidine-1-carboxylate?
tert-butyl 3-oxo-4,5-diphenylpyrazolidine-1-carboxylate has a molecular weight of 338.41 g/mol, XLogP of 3.79, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-oxo-4,5-diphenylpyrazolidine-1-carboxylate is sourced from PubChem (CID 23372153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).