tert-butyl 3-methyl-7-oxo-2-(2,2,2-trifluoroethyl)spiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]-1'-carboxylate

C18H24F3N3O4 — CID 66920557

IUPACtert-butyl 3-methyl-7-oxo-2-(2,2,2-trifluoroethyl)spiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]-1'-carboxylate
SMILESCc1c2c(nn1CC(F)(F)F)C(=O)CC1(CCN(C(=O)OC(C)(C)C)CC1)O2
InChIInChI=1S/C18H24F3N3O4/c1-11-14-13(22-24(11)10-18(19,20)21)12(25)9-17(27-14)5-7-23(8-6-17)15(26)28-16(2,3)4/h5-10H2,1-4H3
InChIKeyIYHLARBGDPGVOV-UHFFFAOYSA-N
MW403.40 g/mol
LogP3.49
Rot. Bonds1

About tert-butyl 3-methyl-7-oxo-2-(2,2,2-trifluoroethyl)spiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]-1'-carboxylate

tert-butyl 3-methyl-7-oxo-2-(2,2,2-trifluoroethyl)spiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]-1'-carboxylate (PubChem CID 66920557) has the molecular formula C18H24F3N3O4 and a molecular weight of 403.40 g/mol. Its IUPAC name is tert-butyl 3-methyl-7-oxo-2-(2,2,2-trifluoroethyl)spiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]-1'-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-methyl-7-oxo-2-(2,2,2-trifluoroethyl)spiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]-1'-carboxylate
PubChem CID66920557
Molecular FormulaC18H24F3N3O4
Molecular Weight403.40 g/mol
Exact Mass403.17
IUPAC Nametert-butyl 3-methyl-7-oxo-2-(2,2,2-trifluoroethyl)spiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]-1'-carboxylate
SMILESCc1c2c(nn1CC(F)(F)F)C(=O)CC1(CCN(C(=O)OC(C)(C)C)CC1)O2
InChIInChI=1S/C18H24F3N3O4/c1-11-14-13(22-24(11)10-18(19,20)21)12(25)9-17(27-14)5-7-23(8-6-17)15(26)28-16(2,3)4/h5-10H2,1-4H3
InChIKeyIYHLARBGDPGVOV-UHFFFAOYSA-N
XLogP3.49
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.40
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 3-methyl-7-oxo-2-(2,2,2-trifluoroethyl)spiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]-1'-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-methyl-2-(2,2,2-trifluoroethyl)spiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]-7-one
CID 58123115
2-(2,2-difluoropropyl)-3-methylspiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]-7-one
CID 118214430
2'-tert-butyl-3-methyl-7-oxo-2-(2,2,2-trifluoroethyl)spiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]-1'-carboxylic acid
CID 123440416
Tert-butyl 2'-tert-butyl-6'-fluoro-6'-methyl-7'-oxospiro[piperidine-4,5'-pyrano[3,2-c]pyrazole]-1-carboxylate
CID 101576242
tert-butyl 2-cyclobutyl-7-oxospiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]-1'-carboxylate
CID 56949929
2-tert-butyl-1'-methylspiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]-7-one
CID 58103972
3-methyl-2-(oxolan-3-yl)spiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]-7-one
CID 58123088
3-methyl-2-propan-2-ylspiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]-7-one
CID 58123107
3-ethyl-2-methylspiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]-7-one
CID 58123122
2,3-dimethylspiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]-7-one
CID 58123129
tert-Butyl 2'-(tert-butyl)-7'-oxo-6',7'-dihydro-2'H-spiro[piperidine-4,5'-pyrano[3,2-c]pyrazole]-1-carboxylate
CID 66843844
2-ethyl-3-methylspiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]-7-one
CID 66920393

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-methyl-7-oxo-2-(2,2,2-trifluoroethyl)spiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]-1'-carboxylate?
The IUPAC name of tert-butyl 3-methyl-7-oxo-2-(2,2,2-trifluoroethyl)spiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]-1'-carboxylate (CID 66920557) is tert-butyl 3-methyl-7-oxo-2-(2,2,2-trifluoroethyl)spiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]-1'-carboxylate.
What is the SMILES notation for tert-butyl 3-methyl-7-oxo-2-(2,2,2-trifluoroethyl)spiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]-1'-carboxylate?
The canonical SMILES for tert-butyl 3-methyl-7-oxo-2-(2,2,2-trifluoroethyl)spiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]-1'-carboxylate is Cc1c2c(nn1CC(F)(F)F)C(=O)CC1(CCN(C(=O)OC(C)(C)C)CC1)O2.
What is the InChIKey of tert-butyl 3-methyl-7-oxo-2-(2,2,2-trifluoroethyl)spiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]-1'-carboxylate?
The InChIKey is IYHLARBGDPGVOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F3N3O4/c1-11-14-13(22-24(11)10-18(19,20)21)12(25)9-17(27-14)5-7-23(8-6-17)15(26)28-16(2,3)4/h5-10H2,1-4H3.
What are the key properties of tert-butyl 3-methyl-7-oxo-2-(2,2,2-trifluoroethyl)spiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]-1'-carboxylate?
tert-butyl 3-methyl-7-oxo-2-(2,2,2-trifluoroethyl)spiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]-1'-carboxylate has a molecular weight of 403.40 g/mol, XLogP of 3.49, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-methyl-7-oxo-2-(2,2,2-trifluoroethyl)spiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]-1'-carboxylate is sourced from PubChem (CID 66920557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).