tert-butyl 6-[3-[4-(3-fluoroazetidin-1-yl)-2,2-dimethylpiperidin-1-yl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate

C25H40FN5O2 — CID 166543652

IUPACtert-butyl 6-[3-[4-(3-fluoroazetidin-1-yl)-2,2-dimethylpiperidin-1-yl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate
SMILESCc1cc(N2CCC(N3CC(F)C3)CC2(C)C)nn1C1CC2(C1)CN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C25H40FN5O2/c1-17-9-21(30-8-7-19(10-24(30,5)6)28-13-18(26)14-28)27-31(17)20-11-25(12-20)15-29(16-25)22(32)33-23(2,3)4/h9,18-20H,7-8,10-16H2,1-6H3
InChIKeyFVPKFVVFFRZAIC-UHFFFAOYSA-N
MW461.63 g/mol
LogP4.16
Rot. Bonds3

About tert-butyl 6-[3-[4-(3-fluoroazetidin-1-yl)-2,2-dimethylpiperidin-1-yl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate

tert-butyl 6-[3-[4-(3-fluoroazetidin-1-yl)-2,2-dimethylpiperidin-1-yl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate (PubChem CID 166543652) has the molecular formula C25H40FN5O2 and a molecular weight of 461.63 g/mol. Its IUPAC name is tert-butyl 6-[3-[4-(3-fluoroazetidin-1-yl)-2,2-dimethylpiperidin-1-yl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[3-[4-(3-fluoroazetidin-1-yl)-2,2-dimethylpiperidin-1-yl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate
PubChem CID166543652
Molecular FormulaC25H40FN5O2
Molecular Weight461.63 g/mol
Exact Mass461.32
IUPAC Nametert-butyl 6-[3-[4-(3-fluoroazetidin-1-yl)-2,2-dimethylpiperidin-1-yl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate
SMILESCc1cc(N2CCC(N3CC(F)C3)CC2(C)C)nn1C1CC2(C1)CN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C25H40FN5O2/c1-17-9-21(30-8-7-19(10-24(30,5)6)28-13-18(26)14-28)27-31(17)20-11-25(12-20)15-29(16-25)22(32)33-23(2,3)4/h9,18-20H,7-8,10-16H2,1-6H3
InChIKeyFVPKFVVFFRZAIC-UHFFFAOYSA-N
XLogP4.16
TPSA53.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.63
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 6-[3-[4-(3-fluoroazetidin-1-yl)-2,2-dimethylpiperidin-1-yl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate with MolForge

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Related Compounds

tert-butyl 6-[3-(2,2-dimethyl-4-morpholin-4-ylpiperidin-1-yl)-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate
CID 166543539
CID 166543608
CID 166543608
tert-butyl 6-[3-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethylpyrrolidin-1-yl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate
CID 166543106
tert-butyl 4-[3-[(4R)-4-(hydroxymethyl)-2,2-dimethylpiperidin-1-yl]-5-methylpyrazol-1-yl]piperidine-1-carboxylate
CID 166543395
tert-butyl 4-[3-[2,2-dimethyl-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)piperidin-1-yl]-5-methylpyrazol-1-yl]piperidine-1-carboxylate
CID 167266333
tert-butyl 4-[3-[2,2-dimethyl-4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]-5-methylpyrazol-1-yl]piperidine-1-carboxylate
CID 167265058
tert-butyl 4-[3-(4,4-diethoxy-2,2-dimethylpiperidin-1-yl)-5-methylpyrazol-1-yl]piperidine-1-carboxylate
CID 167265121
tert-butyl 4-[3-[(4R)-2,2-dimethyl-4-(morpholin-4-ylmethyl)piperidin-1-yl]-5-methylpyrazol-1-yl]piperidine-1-carboxylate
CID 167264997
tert-butyl 4-[3-[(4R)-2,2-dimethyl-4-[(4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl)methyl]piperidin-1-yl]-5-methylpyrazol-1-yl]piperidine-1-carboxylate
CID 167265079
tert-butyl 4-[3-(8,8-diethoxy-5-azaspiro[3.5]nonan-5-yl)-5-methylpyrazol-1-yl]piperidine-1-carboxylate
CID 167265962
tert-butyl 6-(5-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane-2-carboxylate
CID 162746105
tert-butyl 4-(3-bromo-5-methylpyrazol-1-yl)-2,2-dimethylpiperidine-1-carboxylate
CID 178145128

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[3-[4-(3-fluoroazetidin-1-yl)-2,2-dimethylpiperidin-1-yl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate?
The IUPAC name of tert-butyl 6-[3-[4-(3-fluoroazetidin-1-yl)-2,2-dimethylpiperidin-1-yl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate (CID 166543652) is tert-butyl 6-[3-[4-(3-fluoroazetidin-1-yl)-2,2-dimethylpiperidin-1-yl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl 6-[3-[4-(3-fluoroazetidin-1-yl)-2,2-dimethylpiperidin-1-yl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate?
The canonical SMILES for tert-butyl 6-[3-[4-(3-fluoroazetidin-1-yl)-2,2-dimethylpiperidin-1-yl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate is Cc1cc(N2CCC(N3CC(F)C3)CC2(C)C)nn1C1CC2(C1)CN(C(=O)OC(C)(C)C)C2.
What is the InChIKey of tert-butyl 6-[3-[4-(3-fluoroazetidin-1-yl)-2,2-dimethylpiperidin-1-yl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate?
The InChIKey is FVPKFVVFFRZAIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40FN5O2/c1-17-9-21(30-8-7-19(10-24(30,5)6)28-13-18(26)14-28)27-31(17)20-11-25(12-20)15-29(16-25)22(32)33-23(2,3)4/h9,18-20H,7-8,10-16H2,1-6H3.
What are the key properties of tert-butyl 6-[3-[4-(3-fluoroazetidin-1-yl)-2,2-dimethylpiperidin-1-yl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate?
tert-butyl 6-[3-[4-(3-fluoroazetidin-1-yl)-2,2-dimethylpiperidin-1-yl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate has a molecular weight of 461.63 g/mol, XLogP of 4.16, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[3-[4-(3-fluoroazetidin-1-yl)-2,2-dimethylpiperidin-1-yl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate is sourced from PubChem (CID 166543652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).