tert-butyl 6-(4-cyano-2-methylphenyl)-2-(dideuteriomethylidene)-7-azaspiro[3.5]nonane-7-carboxylate

C22H28N2O2 — CID 178046707

IUPACtert-butyl 6-(4-cyano-2-methylphenyl)-2-(dideuteriomethylidene)-7-azaspiro[3.5]nonane-7-carboxylate
SMILES[2H]C([2H])=C1CC2(CCN(C(=O)OC(C)(C)C)C(c3ccc(C#N)cc3C)C2)C1
InChIInChI=1S/C22H28N2O2/c1-15-11-22(12-15)8-9-24(20(25)26-21(3,4)5)19(13-22)18-7-6-17(14-23)10-16(18)2/h6-7,10,19H,1,8-9,11-13H2,2-5H3/i1D2
InChIKeyFAHDWWRAUDNWRG-DICFDUPASA-N
MW354.49 g/mol
LogP5.28
Rot. Bonds1

About tert-butyl 6-(4-cyano-2-methylphenyl)-2-(dideuteriomethylidene)-7-azaspiro[3.5]nonane-7-carboxylate

tert-butyl 6-(4-cyano-2-methylphenyl)-2-(dideuteriomethylidene)-7-azaspiro[3.5]nonane-7-carboxylate (PubChem CID 178046707) has the molecular formula C22H28N2O2 and a molecular weight of 354.49 g/mol. Its IUPAC name is tert-butyl 6-(4-cyano-2-methylphenyl)-2-(dideuteriomethylidene)-7-azaspiro[3.5]nonane-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-(4-cyano-2-methylphenyl)-2-(dideuteriomethylidene)-7-azaspiro[3.5]nonane-7-carboxylate
PubChem CID178046707
Molecular FormulaC22H28N2O2
Molecular Weight354.49 g/mol
Exact Mass354.23
IUPAC Nametert-butyl 6-(4-cyano-2-methylphenyl)-2-(dideuteriomethylidene)-7-azaspiro[3.5]nonane-7-carboxylate
SMILES[2H]C([2H])=C1CC2(CCN(C(=O)OC(C)(C)C)C(c3ccc(C#N)cc3C)C2)C1
InChIInChI=1S/C22H28N2O2/c1-15-11-22(12-15)8-9-24(20(25)26-21(3,4)5)19(13-22)18-7-6-17(14-23)10-16(18)2/h6-7,10,19H,1,8-9,11-13H2,2-5H3/i1D2
InChIKeyFAHDWWRAUDNWRG-DICFDUPASA-N
XLogP5.28
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.49
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2S)-2-(3-cyanophenyl)pyrrolidine-1-carboxylate
CID 91798847
tert-butyl 2-(4-cyanophenyl)-4-fluoropiperidine-1-carboxylate
CID 151571705
tert-butyl 2-(2-methylphenyl)pyrrolidine-1-carboxylate;ethane
CID 144843357
tert-butyl 4-[4-(4-cyano-2-methylphenyl)pyrazol-1-yl]piperidine-1-carboxylate
CID 170855204
tert-butyl 2-[4-(3-cyanophenyl)phenyl]-6-azaspiro[2.5]octane-6-carboxylate
CID 146471172
tert-butyl 2-(2,4-dimethylphenyl)-4-(2-methyl-2-prop-2-enylpent-4-enoyl)piperazine-1-carboxylate
CID 129211811
tert-butyl (2S)-4-(3-cyanophenyl)-2-methylpiperazine-1-carboxylate
CID 134515533
tert-butyl 4,4-dimethyl-2-(2-methylphenyl)pyrrolidine-1-carboxylate
CID 164551205
tert-butyl (3S,4S)-4-(3-cyanophenoxy)-3-hydroxypiperidine-1-carboxylate
CID 129278341
tert-butyl 2-[2-(3-cyanophenyl)-2-oxoethyl]azocane-1-carboxylate
CID 114239633
tert-butyl 2-(4-fluoro-2-methylphenyl)-4-(2-methyl-2-prop-2-enylpent-4-enoyl)piperazine-1-carboxylate
CID 129211946
tert-butyl 2,2-difluoro-6-(6-methyl-3-pyridinyl)-7-azaspiro[3.5]nonane-7-carboxylate
CID 177101453

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-(4-cyano-2-methylphenyl)-2-(dideuteriomethylidene)-7-azaspiro[3.5]nonane-7-carboxylate?
The IUPAC name of tert-butyl 6-(4-cyano-2-methylphenyl)-2-(dideuteriomethylidene)-7-azaspiro[3.5]nonane-7-carboxylate (CID 178046707) is tert-butyl 6-(4-cyano-2-methylphenyl)-2-(dideuteriomethylidene)-7-azaspiro[3.5]nonane-7-carboxylate.
What is the SMILES notation for tert-butyl 6-(4-cyano-2-methylphenyl)-2-(dideuteriomethylidene)-7-azaspiro[3.5]nonane-7-carboxylate?
The canonical SMILES for tert-butyl 6-(4-cyano-2-methylphenyl)-2-(dideuteriomethylidene)-7-azaspiro[3.5]nonane-7-carboxylate is [2H]C([2H])=C1CC2(CCN(C(=O)OC(C)(C)C)C(c3ccc(C#N)cc3C)C2)C1.
What is the InChIKey of tert-butyl 6-(4-cyano-2-methylphenyl)-2-(dideuteriomethylidene)-7-azaspiro[3.5]nonane-7-carboxylate?
The InChIKey is FAHDWWRAUDNWRG-DICFDUPASA-N. The full InChI is InChI=1S/C22H28N2O2/c1-15-11-22(12-15)8-9-24(20(25)26-21(3,4)5)19(13-22)18-7-6-17(14-23)10-16(18)2/h6-7,10,19H,1,8-9,11-13H2,2-5H3/i1D2.
What are the key properties of tert-butyl 6-(4-cyano-2-methylphenyl)-2-(dideuteriomethylidene)-7-azaspiro[3.5]nonane-7-carboxylate?
tert-butyl 6-(4-cyano-2-methylphenyl)-2-(dideuteriomethylidene)-7-azaspiro[3.5]nonane-7-carboxylate has a molecular weight of 354.49 g/mol, XLogP of 5.28, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-(4-cyano-2-methylphenyl)-2-(dideuteriomethylidene)-7-azaspiro[3.5]nonane-7-carboxylate is sourced from PubChem (CID 178046707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).