tert-butyl N-(3-benzyl-5-fluoro-3-azabicyclo[3.1.1]heptan-1-yl)carbamate

C18H25FN2O2 — CID 139713311

IUPACtert-butyl N-(3-benzyl-5-fluoro-3-azabicyclo[3.1.1]heptan-1-yl)carbamate
SMILESCC(C)(C)OC(=O)NC12CN(Cc3ccccc3)CC(F)(C1)C2
InChIInChI=1S/C18H25FN2O2/c1-16(2,3)23-15(22)20-18-10-17(19,11-18)12-21(13-18)9-14-7-5-4-6-8-14/h4-8H,9-13H2,1-3H3,(H,20,22)
InChIKeyZBPJVKRACWJAJE-UHFFFAOYSA-N
MW320.41 g/mol
LogP3.27
Rot. Bonds3

About tert-butyl N-(3-benzyl-5-fluoro-3-azabicyclo[3.1.1]heptan-1-yl)carbamate

tert-butyl N-(3-benzyl-5-fluoro-3-azabicyclo[3.1.1]heptan-1-yl)carbamate (PubChem CID 139713311) has the molecular formula C18H25FN2O2 and a molecular weight of 320.41 g/mol. Its IUPAC name is tert-butyl N-(3-benzyl-5-fluoro-3-azabicyclo[3.1.1]heptan-1-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(3-benzyl-5-fluoro-3-azabicyclo[3.1.1]heptan-1-yl)carbamate
PubChem CID139713311
Molecular FormulaC18H25FN2O2
Molecular Weight320.41 g/mol
Exact Mass320.19
IUPAC Nametert-butyl N-(3-benzyl-5-fluoro-3-azabicyclo[3.1.1]heptan-1-yl)carbamate
SMILESCC(C)(C)OC(=O)NC12CN(Cc3ccccc3)CC(F)(C1)C2
InChIInChI=1S/C18H25FN2O2/c1-16(2,3)23-15(22)20-18-10-17(19,11-18)12-21(13-18)9-14-7-5-4-6-8-14/h4-8H,9-13H2,1-3H3,(H,20,22)
InChIKeyZBPJVKRACWJAJE-UHFFFAOYSA-N
XLogP3.27
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.41
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-(2-benzyl-2-azabicyclo[3.1.1]heptan-5-yl)carbamate
CID 139492500
tert-butyl N-[1-[(3S,4S)-1-benzyl-4-(hydroxymethyl)pyrrolidin-3-yl]cyclopropyl]carbamate
CID 15895249
methyl 2-[1-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-3-yl]acetate
CID 164729551
tert-butyl N-[(3aR,7aR)-2-benzyl-3,4,5,6,7,7a-hexahydro-1H-isoindol-3a-yl]carbamate
CID 90406229
benzyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-bicyclo[2.2.2]octanyl]carbamate
CID 135397622
tert-butyl N-[(3R,4R)-1-benzyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-3-yl]carbamate
CID 11784143
tert-butyl 7-benzyl-3,7,10-triazatricyclo[3.3.3.01,5]undecane-3-carboxylate
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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 N-(1-benzyl-4-methylpiperidin-4-yl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate
CID 139535988
tert-butyl 7-benzyl-9-hydroxy-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
CID 22490278
tert-butyl N-(5-benzyl-8-methyl-5-azaspiro[2.5]octan-7-yl)carbamate
CID 20792134
tert-butyl 2-(1-benzyl-3,3,4,5,5-pentahydroxypiperidin-4-yl)acetate
CID 171659293

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(3-benzyl-5-fluoro-3-azabicyclo[3.1.1]heptan-1-yl)carbamate?
The IUPAC name of tert-butyl N-(3-benzyl-5-fluoro-3-azabicyclo[3.1.1]heptan-1-yl)carbamate (CID 139713311) is tert-butyl N-(3-benzyl-5-fluoro-3-azabicyclo[3.1.1]heptan-1-yl)carbamate.
What is the SMILES notation for tert-butyl N-(3-benzyl-5-fluoro-3-azabicyclo[3.1.1]heptan-1-yl)carbamate?
The canonical SMILES for tert-butyl N-(3-benzyl-5-fluoro-3-azabicyclo[3.1.1]heptan-1-yl)carbamate is CC(C)(C)OC(=O)NC12CN(Cc3ccccc3)CC(F)(C1)C2.
What is the InChIKey of tert-butyl N-(3-benzyl-5-fluoro-3-azabicyclo[3.1.1]heptan-1-yl)carbamate?
The InChIKey is ZBPJVKRACWJAJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25FN2O2/c1-16(2,3)23-15(22)20-18-10-17(19,11-18)12-21(13-18)9-14-7-5-4-6-8-14/h4-8H,9-13H2,1-3H3,(H,20,22).
What are the key properties of tert-butyl N-(3-benzyl-5-fluoro-3-azabicyclo[3.1.1]heptan-1-yl)carbamate?
tert-butyl N-(3-benzyl-5-fluoro-3-azabicyclo[3.1.1]heptan-1-yl)carbamate has a molecular weight of 320.41 g/mol, XLogP of 3.27, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(3-benzyl-5-fluoro-3-azabicyclo[3.1.1]heptan-1-yl)carbamate is sourced from PubChem (CID 139713311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).