tert-butyl 7-benzyl-9,9-difluoro-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate

C19H26F2N2O2 — CID 137480477

IUPACtert-butyl 7-benzyl-9,9-difluoro-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CN(Cc3ccccc3)CC(C1)C2(F)F
InChIInChI=1S/C19H26F2N2O2/c1-18(2,3)25-17(24)23-12-15-10-22(9-14-7-5-4-6-8-14)11-16(13-23)19(15,20)21/h4-8,15-16H,9-13H2,1-3H3
InChIKeyODCDSLNVMXKLIZ-UHFFFAOYSA-N
MW352.43 g/mol
LogP3.62
Rot. Bonds2

About tert-butyl 7-benzyl-9,9-difluoro-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate

tert-butyl 7-benzyl-9,9-difluoro-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate (PubChem CID 137480477) has the molecular formula C19H26F2N2O2 and a molecular weight of 352.43 g/mol. Its IUPAC name is tert-butyl 7-benzyl-9,9-difluoro-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-benzyl-9,9-difluoro-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
PubChem CID137480477
Molecular FormulaC19H26F2N2O2
Molecular Weight352.43 g/mol
Exact Mass352.20
IUPAC Nametert-butyl 7-benzyl-9,9-difluoro-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CN(Cc3ccccc3)CC(C1)C2(F)F
InChIInChI=1S/C19H26F2N2O2/c1-18(2,3)25-17(24)23-12-15-10-22(9-14-7-5-4-6-8-14)11-16(13-23)19(15,20)21/h4-8,15-16H,9-13H2,1-3H3
InChIKeyODCDSLNVMXKLIZ-UHFFFAOYSA-N
XLogP3.62
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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 (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
1-[(3R,4R)-4-acetyl-1-benzylpyrrolidin-3-yl]ethanone;tert-butyl (3R,4R)-3,4-diacetylpyrrolidine-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate
CID 123317563
tert-butyl 4-benzylpiperazine-1-carboxylate;methanol
CID 143725332
tert-butyl 4-benzyl-1,4-diazepane-1-carboxylate;ethane
CID 170594815
tert-butyl 7-benzyl-9-hydroxy-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
CID 22490278
tert-butyl 2,5-dibenzyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylate
CID 11200194
(3R,4S)-1-benzyl-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrrolidine-3-carboxylic acid
CID 6559132
tert-butyl (5R)-7-benzyl-5-(hydroxymethyl)-2,7-diazaspiro[3.4]octane-2-carboxylate
CID 155903866
tert-butyl 3,5-dibenzylpiperazine-1-carboxylate
CID 156757897

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-benzyl-9,9-difluoro-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate?
The IUPAC name of tert-butyl 7-benzyl-9,9-difluoro-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate (CID 137480477) is tert-butyl 7-benzyl-9,9-difluoro-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate.
What is the SMILES notation for tert-butyl 7-benzyl-9,9-difluoro-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate?
The canonical SMILES for tert-butyl 7-benzyl-9,9-difluoro-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate is CC(C)(C)OC(=O)N1CC2CN(Cc3ccccc3)CC(C1)C2(F)F.
What is the InChIKey of tert-butyl 7-benzyl-9,9-difluoro-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate?
The InChIKey is ODCDSLNVMXKLIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26F2N2O2/c1-18(2,3)25-17(24)23-12-15-10-22(9-14-7-5-4-6-8-14)11-16(13-23)19(15,20)21/h4-8,15-16H,9-13H2,1-3H3.
What are the key properties of tert-butyl 7-benzyl-9,9-difluoro-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate?
tert-butyl 7-benzyl-9,9-difluoro-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate has a molecular weight of 352.43 g/mol, XLogP of 3.62, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-benzyl-9,9-difluoro-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate is sourced from PubChem (CID 137480477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).