tert-butyl 2-[4-(3-cyanophenyl)phenyl]-6-azaspiro[2.5]octane-6-carboxylate

C25H28N2O2 — CID 146471172

IUPACtert-butyl 2-[4-(3-cyanophenyl)phenyl]-6-azaspiro[2.5]octane-6-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)CC2c1ccc(-c2cccc(C#N)c2)cc1
InChIInChI=1S/C25H28N2O2/c1-24(2,3)29-23(28)27-13-11-25(12-14-27)16-22(25)20-9-7-19(8-10-20)21-6-4-5-18(15-21)17-26/h4-10,15,22H,11-14,16H2,1-3H3
InChIKeyYEPQLGUZMKGTQJ-UHFFFAOYSA-N
MW388.51 g/mol
LogP5.73
Rot. Bonds2

About tert-butyl 2-[4-(3-cyanophenyl)phenyl]-6-azaspiro[2.5]octane-6-carboxylate

tert-butyl 2-[4-(3-cyanophenyl)phenyl]-6-azaspiro[2.5]octane-6-carboxylate (PubChem CID 146471172) has the molecular formula C25H28N2O2 and a molecular weight of 388.51 g/mol. Its IUPAC name is tert-butyl 2-[4-(3-cyanophenyl)phenyl]-6-azaspiro[2.5]octane-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[4-(3-cyanophenyl)phenyl]-6-azaspiro[2.5]octane-6-carboxylate
PubChem CID146471172
Molecular FormulaC25H28N2O2
Molecular Weight388.51 g/mol
Exact Mass388.22
IUPAC Nametert-butyl 2-[4-(3-cyanophenyl)phenyl]-6-azaspiro[2.5]octane-6-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)CC2c1ccc(-c2cccc(C#N)c2)cc1
InChIInChI=1S/C25H28N2O2/c1-24(2,3)29-23(28)27-13-11-25(12-14-27)16-22(25)20-9-7-19(8-10-20)21-6-4-5-18(15-21)17-26/h4-10,15,22H,11-14,16H2,1-3H3
InChIKeyYEPQLGUZMKGTQJ-UHFFFAOYSA-N
XLogP5.73
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.51
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-azaspiro[2.5]octane-6-carboxylate
CID 147232508
tert-butyl 2-[[6-(3-cyanophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]amino]-7-azaspiro[3.5]nonane-7-carboxylate
CID 66748173
tert-butyl (2S)-2-(3-cyanophenyl)pyrrolidine-1-carboxylate
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CID 171527701
CID 167585761
CID 167585761
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CID 11602444
tert-butyl (1S)-1-(tert-butylsulfinylamino)-6-cyanospiro[1,3-dihydroindene-2,4'-piperidine]-1'-carboxylate
CID 142433818
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tert-butyl 2-[5-(3-cyanophenyl)-1,3-benzoxazol-2-yl]pyrrolidine-1-carboxylate
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4-(3-cyanophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 53398338
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-(3-cyanophenyl)phenyl]-6-azaspiro[2.5]octane-6-carboxylate?
The IUPAC name of tert-butyl 2-[4-(3-cyanophenyl)phenyl]-6-azaspiro[2.5]octane-6-carboxylate (CID 146471172) is tert-butyl 2-[4-(3-cyanophenyl)phenyl]-6-azaspiro[2.5]octane-6-carboxylate.
What is the SMILES notation for tert-butyl 2-[4-(3-cyanophenyl)phenyl]-6-azaspiro[2.5]octane-6-carboxylate?
The canonical SMILES for tert-butyl 2-[4-(3-cyanophenyl)phenyl]-6-azaspiro[2.5]octane-6-carboxylate is CC(C)(C)OC(=O)N1CCC2(CC1)CC2c1ccc(-c2cccc(C#N)c2)cc1.
What is the InChIKey of tert-butyl 2-[4-(3-cyanophenyl)phenyl]-6-azaspiro[2.5]octane-6-carboxylate?
The InChIKey is YEPQLGUZMKGTQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O2/c1-24(2,3)29-23(28)27-13-11-25(12-14-27)16-22(25)20-9-7-19(8-10-20)21-6-4-5-18(15-21)17-26/h4-10,15,22H,11-14,16H2,1-3H3.
What are the key properties of tert-butyl 2-[4-(3-cyanophenyl)phenyl]-6-azaspiro[2.5]octane-6-carboxylate?
tert-butyl 2-[4-(3-cyanophenyl)phenyl]-6-azaspiro[2.5]octane-6-carboxylate has a molecular weight of 388.51 g/mol, XLogP of 5.73, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-(3-cyanophenyl)phenyl]-6-azaspiro[2.5]octane-6-carboxylate is sourced from PubChem (CID 146471172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).