tert-butyl (1R,5R)-3-[[3-(2-aminoethyl)-2-fluorophenyl]-difluoromethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate

C21H29F3N2O2 — CID 170308141

IUPACtert-butyl (1R,5R)-3-[[3-(2-aminoethyl)-2-fluorophenyl]-difluoromethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H]2CC[C@@H]1CC(C(F)(F)c1cccc(CCN)c1F)C2
InChIInChI=1S/C21H29F3N2O2/c1-20(2,3)28-19(27)26-15-7-8-16(26)12-14(11-15)21(23,24)17-6-4-5-13(9-10-25)18(17)22/h4-6,14-16H,7-12,25H2,1-3H3/t15-,16-/m1/s1
InChIKeyBDIJLKFUXDUJON-HZPDHXFCSA-N
MW398.47 g/mol
LogP4.60
Rot. Bonds4

About tert-butyl (1R,5R)-3-[[3-(2-aminoethyl)-2-fluorophenyl]-difluoromethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate

tert-butyl (1R,5R)-3-[[3-(2-aminoethyl)-2-fluorophenyl]-difluoromethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 170308141) has the molecular formula C21H29F3N2O2 and a molecular weight of 398.47 g/mol. Its IUPAC name is tert-butyl (1R,5R)-3-[[3-(2-aminoethyl)-2-fluorophenyl]-difluoromethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,5R)-3-[[3-(2-aminoethyl)-2-fluorophenyl]-difluoromethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID170308141
Molecular FormulaC21H29F3N2O2
Molecular Weight398.47 g/mol
Exact Mass398.22
IUPAC Nametert-butyl (1R,5R)-3-[[3-(2-aminoethyl)-2-fluorophenyl]-difluoromethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H]2CC[C@@H]1CC(C(F)(F)c1cccc(CCN)c1F)C2
InChIInChI=1S/C21H29F3N2O2/c1-20(2,3)28-19(27)26-15-7-8-16(26)12-14(11-15)21(23,24)17-6-4-5-13(9-10-25)18(17)22/h4-6,14-16H,7-12,25H2,1-3H3/t15-,16-/m1/s1
InChIKeyBDIJLKFUXDUJON-HZPDHXFCSA-N
XLogP4.60
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.47
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl (1R,5R)-3-[[3-(2-aminoethyl)-2-fluorophenyl]-difluoromethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate with MolForge

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Related Compounds

tert-butyl 3-[[3-[(1R)-1-[[(R)-tert-butylsulfinyl]amino]ethyl]-2-fluorophenyl]-difluoromethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 169313634
tert-butyl 3-[4-(2-aminoethyl)-2,5-difluorophenyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 139578277
tert-butyl 3-[3-(2-fluorophenyl)propanoyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171948212
tert-butyl 3-[2-(2-fluorophenyl)ethylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 75416745
tert-butyl 3-[2-(2,3,6-trifluorophenyl)acetyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171941437
tert-butyl 3-[2-[4-fluoro-3-(trifluoromethyl)phenyl]acetyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171942947
tert-butyl 3-(2-fluoro-3-methylanilino)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 113356271
tert-butyl 3-[(2,6-difluorophenyl)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171961800
tert-butyl 3-[(2-ethylphenyl)methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 113239400
tert-butyl 3-(2-propylanilino)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 113232453
tert-butyl 3-[2-(2,3,6-trifluorophenyl)acetyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171941448
tert-butyl 3-(2,3,4,5,6-pentafluorobenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171949736

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,5R)-3-[[3-(2-aminoethyl)-2-fluorophenyl]-difluoromethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl (1R,5R)-3-[[3-(2-aminoethyl)-2-fluorophenyl]-difluoromethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 170308141) is tert-butyl (1R,5R)-3-[[3-(2-aminoethyl)-2-fluorophenyl]-difluoromethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl (1R,5R)-3-[[3-(2-aminoethyl)-2-fluorophenyl]-difluoromethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl (1R,5R)-3-[[3-(2-aminoethyl)-2-fluorophenyl]-difluoromethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate is CC(C)(C)OC(=O)N1[C@@H]2CC[C@@H]1CC(C(F)(F)c1cccc(CCN)c1F)C2.
What is the InChIKey of tert-butyl (1R,5R)-3-[[3-(2-aminoethyl)-2-fluorophenyl]-difluoromethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is BDIJLKFUXDUJON-HZPDHXFCSA-N. The full InChI is InChI=1S/C21H29F3N2O2/c1-20(2,3)28-19(27)26-15-7-8-16(26)12-14(11-15)21(23,24)17-6-4-5-13(9-10-25)18(17)22/h4-6,14-16H,7-12,25H2,1-3H3/t15-,16-/m1/s1.
What are the key properties of tert-butyl (1R,5R)-3-[[3-(2-aminoethyl)-2-fluorophenyl]-difluoromethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl (1R,5R)-3-[[3-(2-aminoethyl)-2-fluorophenyl]-difluoromethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 398.47 g/mol, XLogP of 4.60, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,5R)-3-[[3-(2-aminoethyl)-2-fluorophenyl]-difluoromethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 170308141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).