tert-butyl 3-benzyl-6-hydroxy-1-methyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

C19H28N2O3 — CID 171769779

IUPACtert-butyl 3-benzyl-6-hydroxy-1-methyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CN(Cc3ccccc3)CC1(C)CC2O
InChIInChI=1S/C19H28N2O3/c1-18(2,3)24-17(23)21-15-12-20(11-14-8-6-5-7-9-14)13-19(21,4)10-16(15)22/h5-9,15-16,22H,10-13H2,1-4H3
InChIKeyWBHWEUWNLBSQJF-UHFFFAOYSA-N
MW332.44 g/mol
LogP2.63
Rot. Bonds2

About tert-butyl 3-benzyl-6-hydroxy-1-methyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-benzyl-6-hydroxy-1-methyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 171769779) has the molecular formula C19H28N2O3 and a molecular weight of 332.44 g/mol. Its IUPAC name is tert-butyl 3-benzyl-6-hydroxy-1-methyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-benzyl-6-hydroxy-1-methyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
PubChem CID171769779
Molecular FormulaC19H28N2O3
Molecular Weight332.44 g/mol
Exact Mass332.21
IUPAC Nametert-butyl 3-benzyl-6-hydroxy-1-methyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CN(Cc3ccccc3)CC1(C)CC2O
InChIInChI=1S/C19H28N2O3/c1-18(2,3)24-17(23)21-15-12-20(11-14-8-6-5-7-9-14)13-19(21,4)10-16(15)22/h5-9,15-16,22H,10-13H2,1-4H3
InChIKeyWBHWEUWNLBSQJF-UHFFFAOYSA-N
XLogP2.63
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl 3-benzyl-6-hydroxy-1-methyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate with MolForge

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Related Compounds

tert-butyl 7-benzyl-9-hydroxy-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
CID 22490278
tert-butyl (5R)-7-benzyl-5-(hydroxymethyl)-2,7-diazaspiro[3.4]octane-2-carboxylate
CID 155903866
tert-butyl 7-benzyl-5-cyano-2,7-diazaspiro[3.4]octane-2-carboxylate
CID 130066976
tert-butyl 2,5-dibenzyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylate
CID 11200194
tert-butyl 3-benzyl-1,5-dimethyl-6-oxo-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 171769821
tert-butyl (3S,4aR,7aR)-6-benzyl-3-hydroxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxylate
CID 155904318
tert-butyl 7-benzyl-3,7,10-triazatricyclo[3.3.3.01,5]undecane-3-carboxylate
CID 146675367
tert-butyl (1R,5R)-3-benzyl-1-(2,2-difluoroethenyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 177213218
tert-butyl 7-benzyl-9,9-difluoro-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
CID 137480477
4-benzyl-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
CID 123621487
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-9-oxo-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
CID 22490279

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-benzyl-6-hydroxy-1-methyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl 3-benzyl-6-hydroxy-1-methyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 171769779) is tert-butyl 3-benzyl-6-hydroxy-1-methyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl 3-benzyl-6-hydroxy-1-methyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl 3-benzyl-6-hydroxy-1-methyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is CC(C)(C)OC(=O)N1C2CN(Cc3ccccc3)CC1(C)CC2O.
What is the InChIKey of tert-butyl 3-benzyl-6-hydroxy-1-methyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is WBHWEUWNLBSQJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O3/c1-18(2,3)24-17(23)21-15-12-20(11-14-8-6-5-7-9-14)13-19(21,4)10-16(15)22/h5-9,15-16,22H,10-13H2,1-4H3.
What are the key properties of tert-butyl 3-benzyl-6-hydroxy-1-methyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl 3-benzyl-6-hydroxy-1-methyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 332.44 g/mol, XLogP of 2.63, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-benzyl-6-hydroxy-1-methyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 171769779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).