tert-butyl 8-[4-(cyanomethyl)-3-fluoroanilino]-2-azaspiro[4.4]nonane-2-carboxylate

C21H28FN3O2 — CID 147567490

IUPACtert-butyl 8-[4-(cyanomethyl)-3-fluoroanilino]-2-azaspiro[4.4]nonane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CCC(Nc3ccc(CC#N)c(F)c3)C2)C1
InChIInChI=1S/C21H28FN3O2/c1-20(2,3)27-19(26)25-11-9-21(14-25)8-6-17(13-21)24-16-5-4-15(7-10-23)18(22)12-16/h4-5,12,17,24H,6-9,11,13-14H2,1-3H3
InChIKeyFTWDQIISVRFNDO-UHFFFAOYSA-N
MW373.47 g/mol
LogP4.48
Rot. Bonds3

About tert-butyl 8-[4-(cyanomethyl)-3-fluoroanilino]-2-azaspiro[4.4]nonane-2-carboxylate

tert-butyl 8-[4-(cyanomethyl)-3-fluoroanilino]-2-azaspiro[4.4]nonane-2-carboxylate (PubChem CID 147567490) has the molecular formula C21H28FN3O2 and a molecular weight of 373.47 g/mol. Its IUPAC name is tert-butyl 8-[4-(cyanomethyl)-3-fluoroanilino]-2-azaspiro[4.4]nonane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 8-[4-(cyanomethyl)-3-fluoroanilino]-2-azaspiro[4.4]nonane-2-carboxylate
PubChem CID147567490
Molecular FormulaC21H28FN3O2
Molecular Weight373.47 g/mol
Exact Mass373.22
IUPAC Nametert-butyl 8-[4-(cyanomethyl)-3-fluoroanilino]-2-azaspiro[4.4]nonane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CCC(Nc3ccc(CC#N)c(F)c3)C2)C1
InChIInChI=1S/C21H28FN3O2/c1-20(2,3)27-19(26)25-11-9-21(14-25)8-6-17(13-21)24-16-5-4-15(7-10-23)18(22)12-16/h4-5,12,17,24H,6-9,11,13-14H2,1-3H3
InChIKeyFTWDQIISVRFNDO-UHFFFAOYSA-N
XLogP4.48
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.47
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl 8-[4-(cyanomethyl)-3-fluoroanilino]-2-azaspiro[4.4]nonane-2-carboxylate with MolForge

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Related Compounds

tert-butyl 8-cyano-2-azaspiro[4.4]nonane-2-carboxylate
CID 127263616
tert-butyl (5R,7S,8R)-8-hydroxy-7-methyl-2-azaspiro[4.5]decane-2-carboxylate
CID 163396496
tert-butyl 8-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]-2-azaspiro[4.5]decane-2-carboxylate
CID 170629792
tert-butyl 3-(4-ethoxy-3-fluoroanilino)pyrrolidine-1-carboxylate
CID 103818046
tert-butyl (5R)-8-hydroxy-2-azaspiro[4.4]nonane-2-carboxylate
CID 163302209
tert-butyl 7-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
CID 167463249
tert-butyl 3-(3-fluoro-4-methoxyanilino)pyrrolidine-1-carboxylate
CID 103817894
tert-butyl 2-(2-amino-5-ethylanilino)-6-azaspiro[3.4]octane-6-carboxylate
CID 159868341
tert-butyl 4-(4-chloro-3-fluoroanilino)azepane-1-carboxylate
CID 103981287
tert-butyl 8-carbamoyl-2-azaspiro[4.4]nonane-2-carboxylate
CID 167430090
tert-butyl 3-(3-chloro-4-fluoroanilino)pyrrolidine-1-carboxylate
CID 66657070
tert-butyl 7-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
CID 162745676

Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-[4-(cyanomethyl)-3-fluoroanilino]-2-azaspiro[4.4]nonane-2-carboxylate?
The IUPAC name of tert-butyl 8-[4-(cyanomethyl)-3-fluoroanilino]-2-azaspiro[4.4]nonane-2-carboxylate (CID 147567490) is tert-butyl 8-[4-(cyanomethyl)-3-fluoroanilino]-2-azaspiro[4.4]nonane-2-carboxylate.
What is the SMILES notation for tert-butyl 8-[4-(cyanomethyl)-3-fluoroanilino]-2-azaspiro[4.4]nonane-2-carboxylate?
The canonical SMILES for tert-butyl 8-[4-(cyanomethyl)-3-fluoroanilino]-2-azaspiro[4.4]nonane-2-carboxylate is CC(C)(C)OC(=O)N1CCC2(CCC(Nc3ccc(CC#N)c(F)c3)C2)C1.
What is the InChIKey of tert-butyl 8-[4-(cyanomethyl)-3-fluoroanilino]-2-azaspiro[4.4]nonane-2-carboxylate?
The InChIKey is FTWDQIISVRFNDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FN3O2/c1-20(2,3)27-19(26)25-11-9-21(14-25)8-6-17(13-21)24-16-5-4-15(7-10-23)18(22)12-16/h4-5,12,17,24H,6-9,11,13-14H2,1-3H3.
What are the key properties of tert-butyl 8-[4-(cyanomethyl)-3-fluoroanilino]-2-azaspiro[4.4]nonane-2-carboxylate?
tert-butyl 8-[4-(cyanomethyl)-3-fluoroanilino]-2-azaspiro[4.4]nonane-2-carboxylate has a molecular weight of 373.47 g/mol, XLogP of 4.48, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 8-[4-(cyanomethyl)-3-fluoroanilino]-2-azaspiro[4.4]nonane-2-carboxylate is sourced from PubChem (CID 147567490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).