tert-butyl (1R,5R)-3-benzyl-1-(2,2-difluoroethenyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

C20H26F2N2O2 — CID 177213218

IUPACtert-butyl (1R,5R)-3-benzyl-1-(2,2-difluoroethenyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H]2CC[C@@]1(C=C(F)F)CN(Cc1ccccc1)C2
InChIInChI=1S/C20H26F2N2O2/c1-19(2,3)26-18(25)24-16-9-10-20(24,11-17(21)22)14-23(13-16)12-15-7-5-4-6-8-15/h4-8,11,16H,9-10,12-14H2,1-3H3/t16-,20-/m1/s1
InChIKeyPCAGBQSKCVILPA-OXQOHEQNSA-N
MW364.44 g/mol
LogP4.42
Rot. Bonds3

About tert-butyl (1R,5R)-3-benzyl-1-(2,2-difluoroethenyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

tert-butyl (1R,5R)-3-benzyl-1-(2,2-difluoroethenyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 177213218) has the molecular formula C20H26F2N2O2 and a molecular weight of 364.44 g/mol. Its IUPAC name is tert-butyl (1R,5R)-3-benzyl-1-(2,2-difluoroethenyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,5R)-3-benzyl-1-(2,2-difluoroethenyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
PubChem CID177213218
Molecular FormulaC20H26F2N2O2
Molecular Weight364.44 g/mol
Exact Mass364.20
IUPAC Nametert-butyl (1R,5R)-3-benzyl-1-(2,2-difluoroethenyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H]2CC[C@@]1(C=C(F)F)CN(Cc1ccccc1)C2
InChIInChI=1S/C20H26F2N2O2/c1-19(2,3)26-18(25)24-16-9-10-20(24,11-17(21)22)14-23(13-16)12-15-7-5-4-6-8-15/h4-8,11,16H,9-10,12-14H2,1-3H3/t16-,20-/m1/s1
InChIKeyPCAGBQSKCVILPA-OXQOHEQNSA-N
XLogP4.42
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.44
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl (1R,5R)-3-benzyl-1-(2,2-difluoroethenyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 3-benzyl-6-hydroxy-1-methyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 171769779
tert-butyl 7-benzyl-9,9-difluoro-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
CID 137480477
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 2,5-dibenzyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylate
CID 11200194
tert-butyl (5R)-7-benzyl-5-(hydroxymethyl)-2,7-diazaspiro[3.4]octane-2-carboxylate
CID 155903866
tert-butyl N-[(3aR,7aR)-2-benzyl-3,4,5,6,7,7a-hexahydro-1H-isoindol-3a-yl]carbamate
CID 90406229
tert-butyl 7-benzyl-3,7,10-triazatricyclo[3.3.3.01,5]undecane-3-carboxylate
CID 146675367
tert-butyl 8-benzyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-2-carboxylate
CID 118992843
tert-butyl 1-benzoyl-7-azabicyclo[2.2.1]heptane-7-carboxylate
CID 67286302
tert-butyl 7-benzyl-9-hydroxy-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
CID 22490278
tert-butyl 7-benzyl-5-cyano-2,7-diazaspiro[3.4]octane-2-carboxylate
CID 130066976
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 (1R,5R)-3-benzyl-1-(2,2-difluoroethenyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl (1R,5R)-3-benzyl-1-(2,2-difluoroethenyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 177213218) is tert-butyl (1R,5R)-3-benzyl-1-(2,2-difluoroethenyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl (1R,5R)-3-benzyl-1-(2,2-difluoroethenyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl (1R,5R)-3-benzyl-1-(2,2-difluoroethenyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is CC(C)(C)OC(=O)N1[C@@H]2CC[C@@]1(C=C(F)F)CN(Cc1ccccc1)C2.
What is the InChIKey of tert-butyl (1R,5R)-3-benzyl-1-(2,2-difluoroethenyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is PCAGBQSKCVILPA-OXQOHEQNSA-N. The full InChI is InChI=1S/C20H26F2N2O2/c1-19(2,3)26-18(25)24-16-9-10-20(24,11-17(21)22)14-23(13-16)12-15-7-5-4-6-8-15/h4-8,11,16H,9-10,12-14H2,1-3H3/t16-,20-/m1/s1.
What are the key properties of tert-butyl (1R,5R)-3-benzyl-1-(2,2-difluoroethenyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl (1R,5R)-3-benzyl-1-(2,2-difluoroethenyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 364.44 g/mol, XLogP of 4.42, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,5R)-3-benzyl-1-(2,2-difluoroethenyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 177213218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).