tert-butyl 3-[[(1R)-1-(2-bromophenyl)ethyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate

C20H29BrN2O2 — CID 113263414

IUPACtert-butyl 3-[[(1R)-1-(2-bromophenyl)ethyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESC[C@@H](NC1CC2CCC(C1)N2C(=O)OC(C)(C)C)c1ccccc1Br
InChIInChI=1S/C20H29BrN2O2/c1-13(17-7-5-6-8-18(17)21)22-14-11-15-9-10-16(12-14)23(15)19(24)25-20(2,3)4/h5-8,13-16,22H,9-12H2,1-4H3/t13-,14?,15?,16?/m1/s1
InChIKeyTVNNQFBXHDWFTI-JYLOXXHMSA-N
MW409.37 g/mol
LogP5.03
Rot. Bonds3

About tert-butyl 3-[[(1R)-1-(2-bromophenyl)ethyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-[[(1R)-1-(2-bromophenyl)ethyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 113263414) has the molecular formula C20H29BrN2O2 and a molecular weight of 409.37 g/mol. Its IUPAC name is tert-butyl 3-[[(1R)-1-(2-bromophenyl)ethyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[(1R)-1-(2-bromophenyl)ethyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID113263414
Molecular FormulaC20H29BrN2O2
Molecular Weight409.37 g/mol
Exact Mass408.14
IUPAC Nametert-butyl 3-[[(1R)-1-(2-bromophenyl)ethyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESC[C@@H](NC1CC2CCC(C1)N2C(=O)OC(C)(C)C)c1ccccc1Br
InChIInChI=1S/C20H29BrN2O2/c1-13(17-7-5-6-8-18(17)21)22-14-11-15-9-10-16(12-14)23(15)19(24)25-20(2,3)4/h5-8,13-16,22H,9-12H2,1-4H3/t13-,14?,15?,16?/m1/s1
InChIKeyTVNNQFBXHDWFTI-JYLOXXHMSA-N
XLogP5.03
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.37
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl 3-[[(1R)-1-(2-bromophenyl)ethyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[[(1S)-1-(2-bromophenyl)ethyl]amino]azepane-1-carboxylate
CID 113361622
tert-butyl 3-(but-3-yn-2-ylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 114415307
tert-butyl (5R)-3-(benzylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 146439320
tert-butyl (1S,5S)-3-(methylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 98122671
tert-butyl 3-(2,4-dibromoanilino)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 113232452
tert-butyl 4-[1-(2-bromophenyl)ethyl]piperazine-1-carboxylate
CID 169409829
N-[(1R)-1-(2-bromophenyl)ethyl]-3-propan-2-ylcyclobutan-1-amine
CID 103562170
tert-butyl 3-[(2-ethylphenyl)methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 113239400
tert-butyl (1S,5R)-3-(1-phenylethoxy)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 11278980
tert-butyl 3-[1-(2-fluorophenyl)ethylamino]azetidine-1-carboxylate
CID 63302812
tert-butyl (1S,5S)-3-hydrazinyl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 58338154
N-[1-(2-bromophenyl)ethyl]-1-cyclopropyl-5-methylpyrrolidin-3-amine
CID 115704080

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[(1R)-1-(2-bromophenyl)ethyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl 3-[[(1R)-1-(2-bromophenyl)ethyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 113263414) is tert-butyl 3-[[(1R)-1-(2-bromophenyl)ethyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl 3-[[(1R)-1-(2-bromophenyl)ethyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl 3-[[(1R)-1-(2-bromophenyl)ethyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate is C[C@@H](NC1CC2CCC(C1)N2C(=O)OC(C)(C)C)c1ccccc1Br.
What is the InChIKey of tert-butyl 3-[[(1R)-1-(2-bromophenyl)ethyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is TVNNQFBXHDWFTI-JYLOXXHMSA-N. The full InChI is InChI=1S/C20H29BrN2O2/c1-13(17-7-5-6-8-18(17)21)22-14-11-15-9-10-16(12-14)23(15)19(24)25-20(2,3)4/h5-8,13-16,22H,9-12H2,1-4H3/t13-,14?,15?,16?/m1/s1.
What are the key properties of tert-butyl 3-[[(1R)-1-(2-bromophenyl)ethyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl 3-[[(1R)-1-(2-bromophenyl)ethyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 409.37 g/mol, XLogP of 5.03, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[(1R)-1-(2-bromophenyl)ethyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 113263414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).