tert-butyl 6-[[4-(trifluoromethyl)cyclohexyl]methylamino]-2-azaspiro[3.3]heptane-2-carboxylate

C19H31F3N2O2 — CID 163275618

IUPACtert-butyl 6-[[4-(trifluoromethyl)cyclohexyl]methylamino]-2-azaspiro[3.3]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(CC(NCC3CCC(C(F)(F)F)CC3)C2)C1
InChIInChI=1S/C19H31F3N2O2/c1-17(2,3)26-16(25)24-11-18(12-24)8-15(9-18)23-10-13-4-6-14(7-5-13)19(20,21)22/h13-15,23H,4-12H2,1-3H3
InChIKeyZNMJYVSQGAFSAV-UHFFFAOYSA-N
MW376.46 g/mol
LogP4.34
Rot. Bonds3

About tert-butyl 6-[[4-(trifluoromethyl)cyclohexyl]methylamino]-2-azaspiro[3.3]heptane-2-carboxylate

tert-butyl 6-[[4-(trifluoromethyl)cyclohexyl]methylamino]-2-azaspiro[3.3]heptane-2-carboxylate (PubChem CID 163275618) has the molecular formula C19H31F3N2O2 and a molecular weight of 376.46 g/mol. Its IUPAC name is tert-butyl 6-[[4-(trifluoromethyl)cyclohexyl]methylamino]-2-azaspiro[3.3]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[[4-(trifluoromethyl)cyclohexyl]methylamino]-2-azaspiro[3.3]heptane-2-carboxylate
PubChem CID163275618
Molecular FormulaC19H31F3N2O2
Molecular Weight376.46 g/mol
Exact Mass376.23
IUPAC Nametert-butyl 6-[[4-(trifluoromethyl)cyclohexyl]methylamino]-2-azaspiro[3.3]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(CC(NCC3CCC(C(F)(F)F)CC3)C2)C1
InChIInChI=1S/C19H31F3N2O2/c1-17(2,3)26-16(25)24-11-18(12-24)8-15(9-18)23-10-13-4-6-14(7-5-13)19(20,21)22/h13-15,23H,4-12H2,1-3H3
InChIKeyZNMJYVSQGAFSAV-UHFFFAOYSA-N
XLogP4.34
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 6-(but-3-enylamino)-2-azaspiro[3.3]heptane-2-carboxylate
CID 177113138
tert-butyl 6-(2-methylhydrazinyl)-2-azaspiro[3.3]heptane-2-carboxylate
CID 156512590
bis(tert-butyl 6-(methylamino)-2-azaspiro[3.3]heptane-2-carboxylate);oxalic acid
CID 164886537
tert-butyl 3-(cyclohexylmethylamino)azetidine-1-carboxylate
CID 63302844
tert-butyl 3-(cycloheptylmethylamino)pyrrolidine-1-carboxylate
CID 107239420
tert-butyl 3-(cyclopropylmethylamino)-5-methylpiperidine-1-carboxylate
CID 83996404
tert-butyl (3S)-3-[(cyclobutylamino)methyl]piperidine-1-carboxylate
CID 96995948
tert-butyl 7-(bromomethyl)-2-azaspiro[3.5]nonane-2-carboxylate
CID 163218590
tert-butyl 6-formyl-2-azaspiro[3.3]heptane-2-carboxylate
CID 146470104
tert-butyl 6-[(E)-hydroxyiminomethyl]-2-azaspiro[3.3]heptane-2-carboxylate
CID 170578230
tert-butyl 3-[[(4-propan-2-ylcyclohexyl)amino]methyl]azetidine-1-carboxylate
CID 58394498
tert-butyl 4-[(2,2-dimethylcyclopropyl)methylamino]piperidine-1-carboxylate
CID 103729701

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[[4-(trifluoromethyl)cyclohexyl]methylamino]-2-azaspiro[3.3]heptane-2-carboxylate?
The IUPAC name of tert-butyl 6-[[4-(trifluoromethyl)cyclohexyl]methylamino]-2-azaspiro[3.3]heptane-2-carboxylate (CID 163275618) is tert-butyl 6-[[4-(trifluoromethyl)cyclohexyl]methylamino]-2-azaspiro[3.3]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl 6-[[4-(trifluoromethyl)cyclohexyl]methylamino]-2-azaspiro[3.3]heptane-2-carboxylate?
The canonical SMILES for tert-butyl 6-[[4-(trifluoromethyl)cyclohexyl]methylamino]-2-azaspiro[3.3]heptane-2-carboxylate is CC(C)(C)OC(=O)N1CC2(CC(NCC3CCC(C(F)(F)F)CC3)C2)C1.
What is the InChIKey of tert-butyl 6-[[4-(trifluoromethyl)cyclohexyl]methylamino]-2-azaspiro[3.3]heptane-2-carboxylate?
The InChIKey is ZNMJYVSQGAFSAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31F3N2O2/c1-17(2,3)26-16(25)24-11-18(12-24)8-15(9-18)23-10-13-4-6-14(7-5-13)19(20,21)22/h13-15,23H,4-12H2,1-3H3.
What are the key properties of tert-butyl 6-[[4-(trifluoromethyl)cyclohexyl]methylamino]-2-azaspiro[3.3]heptane-2-carboxylate?
tert-butyl 6-[[4-(trifluoromethyl)cyclohexyl]methylamino]-2-azaspiro[3.3]heptane-2-carboxylate has a molecular weight of 376.46 g/mol, XLogP of 4.34, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[[4-(trifluoromethyl)cyclohexyl]methylamino]-2-azaspiro[3.3]heptane-2-carboxylate is sourced from PubChem (CID 163275618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).