tert-butyl 3-[(2-ethylphenyl)methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate

C21H32N2O2 — CID 113239400

IUPACtert-butyl 3-[(2-ethylphenyl)methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCCc1ccccc1CNC1CC2CCC(C1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C21H32N2O2/c1-5-15-8-6-7-9-16(15)14-22-17-12-18-10-11-19(13-17)23(18)20(24)25-21(2,3)4/h6-9,17-19,22H,5,10-14H2,1-4H3
InChIKeyQWWKPPHGLXIBPW-UHFFFAOYSA-N
MW344.50 g/mol
LogP4.27
Rot. Bonds4

About tert-butyl 3-[(2-ethylphenyl)methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-[(2-ethylphenyl)methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 113239400) has the molecular formula C21H32N2O2 and a molecular weight of 344.50 g/mol. Its IUPAC name is tert-butyl 3-[(2-ethylphenyl)methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(2-ethylphenyl)methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID113239400
Molecular FormulaC21H32N2O2
Molecular Weight344.50 g/mol
Exact Mass344.25
IUPAC Nametert-butyl 3-[(2-ethylphenyl)methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCCc1ccccc1CNC1CC2CCC(C1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C21H32N2O2/c1-5-15-8-6-7-9-16(15)14-22-17-12-18-10-11-19(13-17)23(18)20(24)25-21(2,3)4/h6-9,17-19,22H,5,10-14H2,1-4H3
InChIKeyQWWKPPHGLXIBPW-UHFFFAOYSA-N
XLogP4.27
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.50
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (5R)-3-(benzylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 146439320
tert-butyl 3-[2-(2-fluorophenyl)ethylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 75416745
tert-butyl 3-(2-propylanilino)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 113232453
tert-butyl 7-(benzylamino)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 18507079
tert-butyl 3-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 75425836
tert-butyl (1S,5S)-3-(methylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 98122671
tert-butyl 3-(2-pyridin-4-ylethylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 46114360
tert-butyl 3-(ethoxyamino)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 82710466
tert-butyl 3-(2-ethoxypropylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 103944098
tert-butyl (1S,5S)-3-hydrazinyl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 58338154
tert-butyl N-[[2-[(cyclopropylamino)methyl]phenyl]methyl]carbamate
CID 107248664
tert-butyl 3-[(2,2-difluoro-3-hydroxypropyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 104857661

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(2-ethylphenyl)methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl 3-[(2-ethylphenyl)methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 113239400) is tert-butyl 3-[(2-ethylphenyl)methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl 3-[(2-ethylphenyl)methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl 3-[(2-ethylphenyl)methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate is CCc1ccccc1CNC1CC2CCC(C1)N2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-[(2-ethylphenyl)methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is QWWKPPHGLXIBPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O2/c1-5-15-8-6-7-9-16(15)14-22-17-12-18-10-11-19(13-17)23(18)20(24)25-21(2,3)4/h6-9,17-19,22H,5,10-14H2,1-4H3.
What are the key properties of tert-butyl 3-[(2-ethylphenyl)methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl 3-[(2-ethylphenyl)methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 344.50 g/mol, XLogP of 4.27, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(2-ethylphenyl)methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 113239400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).