tert-butyl 7-benzyl-5-cyano-2,7-diazaspiro[3.4]octane-2-carboxylate

C19H25N3O2 — CID 130066976

IUPACtert-butyl 7-benzyl-5-cyano-2,7-diazaspiro[3.4]octane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(CN(Cc3ccccc3)CC2C#N)C1
InChIInChI=1S/C19H25N3O2/c1-18(2,3)24-17(23)22-13-19(14-22)12-21(11-16(19)9-20)10-15-7-5-4-6-8-15/h4-8,16H,10-14H2,1-3H3
InChIKeyLVJIARBAIXJWLV-UHFFFAOYSA-N
MW327.43 g/mol
LogP2.88
Rot. Bonds2

About tert-butyl 7-benzyl-5-cyano-2,7-diazaspiro[3.4]octane-2-carboxylate

tert-butyl 7-benzyl-5-cyano-2,7-diazaspiro[3.4]octane-2-carboxylate (PubChem CID 130066976) has the molecular formula C19H25N3O2 and a molecular weight of 327.43 g/mol. Its IUPAC name is tert-butyl 7-benzyl-5-cyano-2,7-diazaspiro[3.4]octane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-benzyl-5-cyano-2,7-diazaspiro[3.4]octane-2-carboxylate
PubChem CID130066976
Molecular FormulaC19H25N3O2
Molecular Weight327.43 g/mol
Exact Mass327.19
IUPAC Nametert-butyl 7-benzyl-5-cyano-2,7-diazaspiro[3.4]octane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(CN(Cc3ccccc3)CC2C#N)C1
InChIInChI=1S/C19H25N3O2/c1-18(2,3)24-17(23)22-13-19(14-22)12-21(11-16(19)9-20)10-15-7-5-4-6-8-15/h4-8,16H,10-14H2,1-3H3
InChIKeyLVJIARBAIXJWLV-UHFFFAOYSA-N
XLogP2.88
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (5R)-7-benzyl-5-(hydroxymethyl)-2,7-diazaspiro[3.4]octane-2-carboxylate
CID 155903866
tert-butyl 7-benzyl-9-hydroxy-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
CID 22490278
tert-butyl 7-benzyl-3,7,10-triazatricyclo[3.3.3.01,5]undecane-3-carboxylate
CID 146675367
tert-butyl 4-benzyl-3-cyanopiperazine-1-carboxylate
CID 53413955
tert-butyl 7-benzyl-9,9-difluoro-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
CID 137480477
tert-butyl 7-benzyl-9-oxo-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
CID 22490279
tert-butyl (5R)-7-benzyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
CID 135043490
tert-butyl (3aS,7aS)-2-benzyl-7a-(trifluoromethyl)-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridine-5-carboxylate
CID 162412399
tert-butyl 7-benzyl-5-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-2,7-diazaspiro[3.4]octane-2-carboxylate
CID 170759231
tert-butyl (3aS,6aS)-2-benzyl-3a-[(2-methylpropan-2-yl)oxycarbonyloxy]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate
CID 86679686
tert-butyl 4-benzylpiperazine-1-carboxylate;methanol
CID 143725332
tert-butyl 3-benzyl-6-hydroxy-1-methyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 171769779

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-benzyl-5-cyano-2,7-diazaspiro[3.4]octane-2-carboxylate?
The IUPAC name of tert-butyl 7-benzyl-5-cyano-2,7-diazaspiro[3.4]octane-2-carboxylate (CID 130066976) is tert-butyl 7-benzyl-5-cyano-2,7-diazaspiro[3.4]octane-2-carboxylate.
What is the SMILES notation for tert-butyl 7-benzyl-5-cyano-2,7-diazaspiro[3.4]octane-2-carboxylate?
The canonical SMILES for tert-butyl 7-benzyl-5-cyano-2,7-diazaspiro[3.4]octane-2-carboxylate is CC(C)(C)OC(=O)N1CC2(CN(Cc3ccccc3)CC2C#N)C1.
What is the InChIKey of tert-butyl 7-benzyl-5-cyano-2,7-diazaspiro[3.4]octane-2-carboxylate?
The InChIKey is LVJIARBAIXJWLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O2/c1-18(2,3)24-17(23)22-13-19(14-22)12-21(11-16(19)9-20)10-15-7-5-4-6-8-15/h4-8,16H,10-14H2,1-3H3.
What are the key properties of tert-butyl 7-benzyl-5-cyano-2,7-diazaspiro[3.4]octane-2-carboxylate?
tert-butyl 7-benzyl-5-cyano-2,7-diazaspiro[3.4]octane-2-carboxylate has a molecular weight of 327.43 g/mol, XLogP of 2.88, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-benzyl-5-cyano-2,7-diazaspiro[3.4]octane-2-carboxylate is sourced from PubChem (CID 130066976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).