tert-butyl 6-[4-amino-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate

C16H21F5N4O2 — CID 135342036

IUPACtert-butyl 6-[4-amino-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(CC(n3cc(N)c(C(F)(F)C(F)(F)F)n3)C2)C1
InChIInChI=1S/C16H21F5N4O2/c1-13(2,3)27-12(26)24-7-14(8-24)4-9(5-14)25-6-10(22)11(23-25)15(17,18)16(19,20)21/h6,9H,4-5,7-8,22H2,1-3H3
InChIKeyMHACKRRGUAJSMK-UHFFFAOYSA-N
MW396.36 g/mol
LogP3.69
Rot. Bonds2

About tert-butyl 6-[4-amino-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate

tert-butyl 6-[4-amino-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate (PubChem CID 135342036) has the molecular formula C16H21F5N4O2 and a molecular weight of 396.36 g/mol. Its IUPAC name is tert-butyl 6-[4-amino-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[4-amino-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate
PubChem CID135342036
Molecular FormulaC16H21F5N4O2
Molecular Weight396.36 g/mol
Exact Mass396.16
IUPAC Nametert-butyl 6-[4-amino-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(CC(n3cc(N)c(C(F)(F)C(F)(F)F)n3)C2)C1
InChIInChI=1S/C16H21F5N4O2/c1-13(2,3)27-12(26)24-7-14(8-24)4-9(5-14)25-6-10(22)11(23-25)15(17,18)16(19,20)21/h6,9H,4-5,7-8,22H2,1-3H3
InChIKeyMHACKRRGUAJSMK-UHFFFAOYSA-N
XLogP3.69
TPSA73.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.36
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

Tert-butyl 6-[4-nitro-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate
CID 135342031
[1-[6-[4-Amino-3-(trifluoromethyl)pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-2-methylpropan-2-yl] acetate
CID 135342095
tert-butyl N-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-4-yl]carbamate
CID 140844573
Tert-butyl 4-[2-[3-[4-amino-3-(difluoromethyl)pyrazol-1-yl]azetidin-1-yl]ethyl]piperidine-1-carboxylate
CID 146598793
Tert-butyl 6-[[1-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)pyrazol-4-yl]methyl]-2-azaspiro[3.3]heptane-2-carboxylate
CID 169105290
Tert-butyl 4-[3-[4-amino-3-(difluoromethyl)pyrazol-1-yl]azetidin-1-yl]piperidine-1-carboxylate
CID 176132752
Tert-butyl 2-[4-amino-3-(difluoromethyl)pyrazol-1-yl]-7-azaspiro[3.5]nonane-7-carboxylate
CID 176705240
Tert-butyl 3-[4-amino-3-(difluoromethyl)pyrazol-1-yl]azetidine-1-carboxylate
CID 177175661
Tert-butyl 6-[4-amino-3-(3,3,3-trifluoropropyl)pyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate
CID 157744106
Tert-butyl 6-[4-nitro-3-(3,3,3-trifluoropropyl)pyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate
CID 161415881
Tert-butyl 4-[(1,3-diethylpyrazol-4-yl)amino]piperidine-1-carboxylate
CID 69090101
Tert-butyl 4-(4-amino-5-ethylpyrazol-1-yl)piperidine-1-carboxylate
CID 118961888

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[4-amino-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate?
The IUPAC name of tert-butyl 6-[4-amino-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate (CID 135342036) is tert-butyl 6-[4-amino-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl 6-[4-amino-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate?
The canonical SMILES for tert-butyl 6-[4-amino-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate is CC(C)(C)OC(=O)N1CC2(CC(n3cc(N)c(C(F)(F)C(F)(F)F)n3)C2)C1.
What is the InChIKey of tert-butyl 6-[4-amino-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate?
The InChIKey is MHACKRRGUAJSMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F5N4O2/c1-13(2,3)27-12(26)24-7-14(8-24)4-9(5-14)25-6-10(22)11(23-25)15(17,18)16(19,20)21/h6,9H,4-5,7-8,22H2,1-3H3.
What are the key properties of tert-butyl 6-[4-amino-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate?
tert-butyl 6-[4-amino-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate has a molecular weight of 396.36 g/mol, XLogP of 3.69, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[4-amino-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate is sourced from PubChem (CID 135342036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).