tert-butyl 3-benzyl-1,5-dimethyl-6-oxo-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

C20H28N2O3 — CID 171769821

IUPACtert-butyl 3-benzyl-1,5-dimethyl-6-oxo-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2(C)CC(=O)C1(C)CN(Cc1ccccc1)C2
InChIInChI=1S/C20H28N2O3/c1-18(2,3)25-17(24)22-19(4)11-16(23)20(22,5)14-21(13-19)12-15-9-7-6-8-10-15/h6-10H,11-14H2,1-5H3
InChIKeyZRYPWENPSNOJLR-UHFFFAOYSA-N
MW344.46 g/mol
LogP3.23
Rot. Bonds2

About tert-butyl 3-benzyl-1,5-dimethyl-6-oxo-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-benzyl-1,5-dimethyl-6-oxo-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 171769821) has the molecular formula C20H28N2O3 and a molecular weight of 344.46 g/mol. Its IUPAC name is tert-butyl 3-benzyl-1,5-dimethyl-6-oxo-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-benzyl-1,5-dimethyl-6-oxo-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
PubChem CID171769821
Molecular FormulaC20H28N2O3
Molecular Weight344.46 g/mol
Exact Mass344.21
IUPAC Nametert-butyl 3-benzyl-1,5-dimethyl-6-oxo-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2(C)CC(=O)C1(C)CN(Cc1ccccc1)C2
InChIInChI=1S/C20H28N2O3/c1-18(2,3)25-17(24)22-19(4)11-16(23)20(22,5)14-21(13-19)12-15-9-7-6-8-10-15/h6-10H,11-14H2,1-5H3
InChIKeyZRYPWENPSNOJLR-UHFFFAOYSA-N
XLogP3.23
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 3-benzyl-1,5-dimethyl-6-oxo-3,8-diazabicyclo[3.2.1]octane-8-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 7-benzyl-9-hydroxy-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
CID 22490278
4-benzyl-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
CID 123621487
tert-butyl 7-benzyl-3,7,10-triazatricyclo[3.3.3.01,5]undecane-3-carboxylate
CID 146675367
tert-butyl 3-benzyl-6-hydroxy-1-methyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 171769779
tert-butyl 2,5-dibenzyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylate
CID 11200194
tert-butyl 4-benzylpiperazine-1-carboxylate;methanol
CID 143725332
tert-butyl 2-benzyl-2,8-diazaspiro[3.6]decane-8-carboxylate
CID 139877676
tert-butyl N-(3-benzyl-5-fluoro-3-azabicyclo[3.1.1]heptan-1-yl)carbamate
CID 139713311
tert-butyl 2-(1-benzyl-3,3,4,5,5-pentahydroxypiperidin-4-yl)acetate
CID 171659293
tert-butyl 7-benzyl-9-oxo-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
CID 22490279
tert-butyl N-(5-benzyl-7-methyl-5-azaspiro[2.4]heptan-7-yl)carbamate;tert-butyl N-(5-benzyl-7-methyl-4-oxo-5-azaspiro[2.4]heptan-7-yl)carbamate
CID 161174693
tert-butyl 4-benzyl-6-oxo-1,4-diazepane-1-carboxylate
CID 170905720

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-benzyl-1,5-dimethyl-6-oxo-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl 3-benzyl-1,5-dimethyl-6-oxo-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 171769821) is tert-butyl 3-benzyl-1,5-dimethyl-6-oxo-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl 3-benzyl-1,5-dimethyl-6-oxo-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl 3-benzyl-1,5-dimethyl-6-oxo-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is CC(C)(C)OC(=O)N1C2(C)CC(=O)C1(C)CN(Cc1ccccc1)C2.
What is the InChIKey of tert-butyl 3-benzyl-1,5-dimethyl-6-oxo-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is ZRYPWENPSNOJLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O3/c1-18(2,3)25-17(24)22-19(4)11-16(23)20(22,5)14-21(13-19)12-15-9-7-6-8-10-15/h6-10H,11-14H2,1-5H3.
What are the key properties of tert-butyl 3-benzyl-1,5-dimethyl-6-oxo-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl 3-benzyl-1,5-dimethyl-6-oxo-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 344.46 g/mol, XLogP of 3.23, 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-1,5-dimethyl-6-oxo-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 171769821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).