tert-butyl 3-oxo-5-phenylpyrazolidine-1-carboxylate

C14H18N2O3 — CID 102258450

IUPACtert-butyl 3-oxo-5-phenylpyrazolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1NC(=O)CC1c1ccccc1
InChIInChI=1S/C14H18N2O3/c1-14(2,3)19-13(18)16-11(9-12(17)15-16)10-7-5-4-6-8-10/h4-8,11H,9H2,1-3H3,(H,15,17)
InChIKeyYZXMGXABWQKQIL-UHFFFAOYSA-N
MW262.31 g/mol
LogP2.40
Rot. Bonds1

About tert-butyl 3-oxo-5-phenylpyrazolidine-1-carboxylate

tert-butyl 3-oxo-5-phenylpyrazolidine-1-carboxylate (PubChem CID 102258450) has the molecular formula C14H18N2O3 and a molecular weight of 262.31 g/mol. Its IUPAC name is tert-butyl 3-oxo-5-phenylpyrazolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-oxo-5-phenylpyrazolidine-1-carboxylate
PubChem CID102258450
Molecular FormulaC14H18N2O3
Molecular Weight262.31 g/mol
Exact Mass262.13
IUPAC Nametert-butyl 3-oxo-5-phenylpyrazolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1NC(=O)CC1c1ccccc1
InChIInChI=1S/C14H18N2O3/c1-14(2,3)19-13(18)16-11(9-12(17)15-16)10-7-5-4-6-8-10/h4-8,11H,9H2,1-3H3,(H,15,17)
InChIKeyYZXMGXABWQKQIL-UHFFFAOYSA-N
XLogP2.40
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (4S)-2-oxo-4-phenylazetidine-1-carboxylate
CID 42598467
tert-butyl (2S)-2-phenylaziridine-1-carboxylate
CID 11769967
tert-butyl 3-oxo-4,5-diphenylpyrazolidine-1-carboxylate
CID 23372153
5-phenyl-1-[(E)-3-phenylprop-2-enoyl]pyrazolidin-3-one
CID 127256976
tert-butyl (2S)-2-phenylpyrrolidine-1-carboxylate
CID 10999368
tert-butyl (2R,4S)-4-hydroxy-4-methyl-2-phenylpiperidine-1-carboxylate
CID 131731160
tert-butyl 2-phenyl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 85431629
tert-butyl 4-methyl-2-phenylpyrrolidine-1-carboxylate
CID 170718600
tert-butyl 3-oxo-2-phenylpyrrolidine-1-carboxylate
CID 11414318
tert-butyl (4S)-2-oxo-4-phenylimidazolidine-1-carboxylate
CID 155394671
tert-butyl (2R,3R)-2,3-diphenylaziridine-1-carboxylate
CID 101106252
tert-butyl 2-dimethoxyphosphoryl-3-oxo-5-phenylpyrrolidine-1-carboxylate
CID 72962244

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-oxo-5-phenylpyrazolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-oxo-5-phenylpyrazolidine-1-carboxylate (CID 102258450) is tert-butyl 3-oxo-5-phenylpyrazolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-oxo-5-phenylpyrazolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-oxo-5-phenylpyrazolidine-1-carboxylate is CC(C)(C)OC(=O)N1NC(=O)CC1c1ccccc1.
What is the InChIKey of tert-butyl 3-oxo-5-phenylpyrazolidine-1-carboxylate?
The InChIKey is YZXMGXABWQKQIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3/c1-14(2,3)19-13(18)16-11(9-12(17)15-16)10-7-5-4-6-8-10/h4-8,11H,9H2,1-3H3,(H,15,17).
What are the key properties of tert-butyl 3-oxo-5-phenylpyrazolidine-1-carboxylate?
tert-butyl 3-oxo-5-phenylpyrazolidine-1-carboxylate has a molecular weight of 262.31 g/mol, XLogP of 2.40, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-oxo-5-phenylpyrazolidine-1-carboxylate is sourced from PubChem (CID 102258450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).