tert-butyl 6-[[4-(2,2,2-trifluoroethyl)pyrazol-1-yl]methyl]-2-azaspiro[3.3]heptane-2-carboxylate

C17H24F3N3O2 — CID 170784839

IUPACtert-butyl 6-[[4-(2,2,2-trifluoroethyl)pyrazol-1-yl]methyl]-2-azaspiro[3.3]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(CC(Cn3cc(CC(F)(F)F)cn3)C2)C1
InChIInChI=1S/C17H24F3N3O2/c1-15(2,3)25-14(24)22-10-16(11-22)4-12(5-16)8-23-9-13(7-21-23)6-17(18,19)20/h7,9,12H,4-6,8,10-11H2,1-3H3
InChIKeyOBRNKPKDKKJMGP-UHFFFAOYSA-N
MW359.39 g/mol
LogP3.63
Rot. Bonds3

About tert-butyl 6-[[4-(2,2,2-trifluoroethyl)pyrazol-1-yl]methyl]-2-azaspiro[3.3]heptane-2-carboxylate

tert-butyl 6-[[4-(2,2,2-trifluoroethyl)pyrazol-1-yl]methyl]-2-azaspiro[3.3]heptane-2-carboxylate (PubChem CID 170784839) has the molecular formula C17H24F3N3O2 and a molecular weight of 359.39 g/mol. Its IUPAC name is tert-butyl 6-[[4-(2,2,2-trifluoroethyl)pyrazol-1-yl]methyl]-2-azaspiro[3.3]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[[4-(2,2,2-trifluoroethyl)pyrazol-1-yl]methyl]-2-azaspiro[3.3]heptane-2-carboxylate
PubChem CID170784839
Molecular FormulaC17H24F3N3O2
Molecular Weight359.39 g/mol
Exact Mass359.18
IUPAC Nametert-butyl 6-[[4-(2,2,2-trifluoroethyl)pyrazol-1-yl]methyl]-2-azaspiro[3.3]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(CC(Cn3cc(CC(F)(F)F)cn3)C2)C1
InChIInChI=1S/C17H24F3N3O2/c1-15(2,3)25-14(24)22-10-16(11-22)4-12(5-16)8-23-9-13(7-21-23)6-17(18,19)20/h7,9,12H,4-6,8,10-11H2,1-3H3
InChIKeyOBRNKPKDKKJMGP-UHFFFAOYSA-N
XLogP3.63
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.39
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 6-[[4-(2,2,2-trifluoroethyl)pyrazol-1-yl]methyl]-2-azaspiro[3.3]heptane-2-carboxylate with MolForge

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Related Compounds

tert-butyl 6-[(4-methylsulfonylpyrazol-1-yl)methyl]-2-azaspiro[3.3]heptane-2-carboxylate
CID 169104337
tert-butyl 6-[[5-(3,3,3-trifluoroprop-1-en-2-yl)pyrimidin-2-yl]methyl]-2-azaspiro[3.3]heptane-2-carboxylate
CID 170784794
tert-butyl 6-[[1-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)pyrazol-3-yl]methyl]-2-azaspiro[3.3]heptane-2-carboxylate
CID 169104474
tert-butyl N-[[1-(cyclopropylmethyl)pyrazol-4-yl]methylamino]carbamate
CID 166560021
tert-butyl 3-[(4-fluoropyrazol-1-yl)methyl]piperidine-1-carboxylate
CID 139500307
tert-butyl 6-[(4-bromo-2-oxo-1-pyridinyl)methyl]-2-azaspiro[3.3]heptane-2-carboxylate
CID 170784887
tert-butyl 6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate
CID 171533050
tert-butyl 3-[(4-piperidin-4-ylpyrazol-1-yl)methyl]azetidine-1-carboxylate
CID 122240953
tert-butyl 6-(2-amino-2-hydroxyiminoethyl)-2-azaspiro[3.3]heptane-2-carboxylate
CID 175893648
bis(tert-butyl 6-(methylamino)-2-azaspiro[3.3]heptane-2-carboxylate);oxalic acid
CID 164886537
tert-butyl 6-[5-amino-4-carbamoyl-3-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate
CID 129255336
tert-butyl 6-[2-(1,3-dioxoisoindol-2-yl)ethyl]-2-azaspiro[3.3]heptane-2-carboxylate
CID 155752054

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[[4-(2,2,2-trifluoroethyl)pyrazol-1-yl]methyl]-2-azaspiro[3.3]heptane-2-carboxylate?
The IUPAC name of tert-butyl 6-[[4-(2,2,2-trifluoroethyl)pyrazol-1-yl]methyl]-2-azaspiro[3.3]heptane-2-carboxylate (CID 170784839) is tert-butyl 6-[[4-(2,2,2-trifluoroethyl)pyrazol-1-yl]methyl]-2-azaspiro[3.3]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl 6-[[4-(2,2,2-trifluoroethyl)pyrazol-1-yl]methyl]-2-azaspiro[3.3]heptane-2-carboxylate?
The canonical SMILES for tert-butyl 6-[[4-(2,2,2-trifluoroethyl)pyrazol-1-yl]methyl]-2-azaspiro[3.3]heptane-2-carboxylate is CC(C)(C)OC(=O)N1CC2(CC(Cn3cc(CC(F)(F)F)cn3)C2)C1.
What is the InChIKey of tert-butyl 6-[[4-(2,2,2-trifluoroethyl)pyrazol-1-yl]methyl]-2-azaspiro[3.3]heptane-2-carboxylate?
The InChIKey is OBRNKPKDKKJMGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24F3N3O2/c1-15(2,3)25-14(24)22-10-16(11-22)4-12(5-16)8-23-9-13(7-21-23)6-17(18,19)20/h7,9,12H,4-6,8,10-11H2,1-3H3.
What are the key properties of tert-butyl 6-[[4-(2,2,2-trifluoroethyl)pyrazol-1-yl]methyl]-2-azaspiro[3.3]heptane-2-carboxylate?
tert-butyl 6-[[4-(2,2,2-trifluoroethyl)pyrazol-1-yl]methyl]-2-azaspiro[3.3]heptane-2-carboxylate has a molecular weight of 359.39 g/mol, XLogP of 3.63, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[[4-(2,2,2-trifluoroethyl)pyrazol-1-yl]methyl]-2-azaspiro[3.3]heptane-2-carboxylate is sourced from PubChem (CID 170784839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).