tert-butyl 3-oxo-2-quinolin-2-ylpyrazolidine-1-carboxylate

C17H19N3O3 — CID 18694385

IUPACtert-butyl 3-oxo-2-quinolin-2-ylpyrazolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(=O)N1c1ccc2ccccc2n1
InChIInChI=1S/C17H19N3O3/c1-17(2,3)23-16(22)19-11-10-15(21)20(19)14-9-8-12-6-4-5-7-13(12)18-14/h4-9H,10-11H2,1-3H3
InChIKeyYPSJLWUERNMQDG-UHFFFAOYSA-N
MW313.36 g/mol
LogP3.12
Rot. Bonds1

About tert-butyl 3-oxo-2-quinolin-2-ylpyrazolidine-1-carboxylate

tert-butyl 3-oxo-2-quinolin-2-ylpyrazolidine-1-carboxylate (PubChem CID 18694385) has the molecular formula C17H19N3O3 and a molecular weight of 313.36 g/mol. Its IUPAC name is tert-butyl 3-oxo-2-quinolin-2-ylpyrazolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-oxo-2-quinolin-2-ylpyrazolidine-1-carboxylate
PubChem CID18694385
Molecular FormulaC17H19N3O3
Molecular Weight313.36 g/mol
Exact Mass313.14
IUPAC Nametert-butyl 3-oxo-2-quinolin-2-ylpyrazolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(=O)N1c1ccc2ccccc2n1
InChIInChI=1S/C17H19N3O3/c1-17(2,3)23-16(22)19-11-10-15(21)20(19)14-9-8-12-6-4-5-7-13(12)18-14/h4-9H,10-11H2,1-3H3
InChIKeyYPSJLWUERNMQDG-UHFFFAOYSA-N
XLogP3.12
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-oxopyrazolidine-1-carboxylate
CID 18694366
4,6-dichloro-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-2-quinolin-2-ylpyrazolidin-4-ylidene]-6H-indole-2-carboxylic acid
CID 67627422
tert-butyl N-(1-quinolin-2-ylazetidin-3-yl)carbamate
CID 58547859
tert-butyl 4-[3-(1-quinolin-2-ylazetidin-3-yl)pyrazin-2-yl]piperidine-1-carboxylate
CID 58547533
tert-butyl 4-[(quinoline-2-carbonylamino)carbamoyl]piperidine-1-carboxylate
CID 55407431
2,2-dimethyl-1-(4-quinolin-2-ylpiperazin-1-yl)propan-1-one
CID 108741550
tert-butyl 4-[N'-[2-(quinolin-2-ylamino)ethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111079564
ethyl 4-quinolin-2-ylpiperazine-1-carboxylate
CID 670873
tert-butyl 2-[(quinolin-2-ylamino)methyl]piperidine-1-carboxylate
CID 86593668
tert-butyl (4R)-4-naphthalen-2-yl-2-oxopiperidine-1-carboxylate
CID 102457240
tert-butyl 2-quinolin-2-ylpropanoate
CID 116645148
tert-butyl 4-imidazo[1,2-a]pyridin-2-yl-3-oxopiperazine-1-carboxylate
CID 162624837

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-oxo-2-quinolin-2-ylpyrazolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-oxo-2-quinolin-2-ylpyrazolidine-1-carboxylate (CID 18694385) is tert-butyl 3-oxo-2-quinolin-2-ylpyrazolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-oxo-2-quinolin-2-ylpyrazolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-oxo-2-quinolin-2-ylpyrazolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(=O)N1c1ccc2ccccc2n1.
What is the InChIKey of tert-butyl 3-oxo-2-quinolin-2-ylpyrazolidine-1-carboxylate?
The InChIKey is YPSJLWUERNMQDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O3/c1-17(2,3)23-16(22)19-11-10-15(21)20(19)14-9-8-12-6-4-5-7-13(12)18-14/h4-9H,10-11H2,1-3H3.
What are the key properties of tert-butyl 3-oxo-2-quinolin-2-ylpyrazolidine-1-carboxylate?
tert-butyl 3-oxo-2-quinolin-2-ylpyrazolidine-1-carboxylate has a molecular weight of 313.36 g/mol, XLogP of 3.12, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-oxo-2-quinolin-2-ylpyrazolidine-1-carboxylate is sourced from PubChem (CID 18694385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).