tert-butyl 3-benzyl-1,2,8-triazaspiro[4.5]deca-1,3-diene-8-carboxylate

C19H25N3O2 — CID 134950581

IUPACtert-butyl 3-benzyl-1,2,8-triazaspiro[4.5]deca-1,3-diene-8-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(C=C(Cc3ccccc3)N=N2)CC1
InChIInChI=1S/C19H25N3O2/c1-18(2,3)24-17(23)22-11-9-19(10-12-22)14-16(20-21-19)13-15-7-5-4-6-8-15/h4-8,14H,9-13H2,1-3H3
InChIKeyCNCYHKWBFVPTNE-UHFFFAOYSA-N
MW327.43 g/mol
LogP4.35
Rot. Bonds2

About tert-butyl 3-benzyl-1,2,8-triazaspiro[4.5]deca-1,3-diene-8-carboxylate

tert-butyl 3-benzyl-1,2,8-triazaspiro[4.5]deca-1,3-diene-8-carboxylate (PubChem CID 134950581) has the molecular formula C19H25N3O2 and a molecular weight of 327.43 g/mol. Its IUPAC name is tert-butyl 3-benzyl-1,2,8-triazaspiro[4.5]deca-1,3-diene-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-benzyl-1,2,8-triazaspiro[4.5]deca-1,3-diene-8-carboxylate
PubChem CID134950581
Molecular FormulaC19H25N3O2
Molecular Weight327.43 g/mol
Exact Mass327.19
IUPAC Nametert-butyl 3-benzyl-1,2,8-triazaspiro[4.5]deca-1,3-diene-8-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(C=C(Cc3ccccc3)N=N2)CC1
InChIInChI=1S/C19H25N3O2/c1-18(2,3)24-17(23)22-11-9-19(10-12-22)14-16(20-21-19)13-15-7-5-4-6-8-15/h4-8,14H,9-13H2,1-3H3
InChIKeyCNCYHKWBFVPTNE-UHFFFAOYSA-N
XLogP4.35
TPSA54.26 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 ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Tert-butyl 4-benzylpiperazine-1-carboxylate
CID 584330
1-Oxa-3,8-diazaspiro(4.5)decan-2-one, 3-methyl-4-methylene-8-(3-phenylpropyl)-
CID 3077244
1-Oxa-3,8-diazaspiro(4.5)decan-2-one, 3-methyl-4-methylene-8-(2-phenylethyl)-
CID 3077247
1-Oxa-3,8-diazaspiro(4.5)decan-2-one, 3-ethyl-4-methylene-8-(2-phenylethyl)-
CID 3077253
1-Oxa-3,8-diazaspiro(4.5)decan-2-one, 3-(1,1-dimethylethyl)-4-methylene-8-(2-phenylethyl)-
CID 3077256
1-Oxa-3,8-diazaspiro(4.5)decan-2-one, 4-methylene-8-(2-phenylethyl)-3-propyl-
CID 3077285
Tert-butyl 4-phenylpiperidine-1-carboxylate
CID 10015811
1-Oxa-3,8-diazaspiro(4.5)decan-2-one, 3-butyl-4-methylene-8-(2-phenylethyl)-
CID 3077267
tert-Butyl 4-benzyl-2-methylpiperazine-1-carboxylate
CID 15087789
Tert-butyl 4-amino-4-(4-fluorophenyl)piperidine-1-carboxylate
CID 49760830
1,1-Dimethylethyl 4-amino-4-phenyl-1-piperidinecarboxylate
CID 68109739
t-Butyl 3-(4-fluorobenzylidene)-1-piperidinecarboxylate
CID 69411688

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-benzyl-1,2,8-triazaspiro[4.5]deca-1,3-diene-8-carboxylate?
The IUPAC name of tert-butyl 3-benzyl-1,2,8-triazaspiro[4.5]deca-1,3-diene-8-carboxylate (CID 134950581) is tert-butyl 3-benzyl-1,2,8-triazaspiro[4.5]deca-1,3-diene-8-carboxylate.
What is the SMILES notation for tert-butyl 3-benzyl-1,2,8-triazaspiro[4.5]deca-1,3-diene-8-carboxylate?
The canonical SMILES for tert-butyl 3-benzyl-1,2,8-triazaspiro[4.5]deca-1,3-diene-8-carboxylate is CC(C)(C)OC(=O)N1CCC2(C=C(Cc3ccccc3)N=N2)CC1.
What is the InChIKey of tert-butyl 3-benzyl-1,2,8-triazaspiro[4.5]deca-1,3-diene-8-carboxylate?
The InChIKey is CNCYHKWBFVPTNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O2/c1-18(2,3)24-17(23)22-11-9-19(10-12-22)14-16(20-21-19)13-15-7-5-4-6-8-15/h4-8,14H,9-13H2,1-3H3.
What are the key properties of tert-butyl 3-benzyl-1,2,8-triazaspiro[4.5]deca-1,3-diene-8-carboxylate?
tert-butyl 3-benzyl-1,2,8-triazaspiro[4.5]deca-1,3-diene-8-carboxylate has a molecular weight of 327.43 g/mol, XLogP of 4.35, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-benzyl-1,2,8-triazaspiro[4.5]deca-1,3-diene-8-carboxylate is sourced from PubChem (CID 134950581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).