tert-butyl 3-(4-bromo-2-ethylphenyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

C19H27BrN2O2 — CID 164518051

IUPACtert-butyl 3-(4-bromo-2-ethylphenyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
SMILESCCc1cc(Br)ccc1N1CC2CCC(C1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C19H27BrN2O2/c1-5-13-10-14(20)6-9-17(13)21-11-15-7-8-16(12-21)22(15)18(23)24-19(2,3)4/h6,9-10,15-16H,5,7-8,11-12H2,1-4H3
InChIKeyUPCBPAKYGAKZBF-UHFFFAOYSA-N
MW395.34 g/mol
LogP4.60
Rot. Bonds2

About tert-butyl 3-(4-bromo-2-ethylphenyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-(4-bromo-2-ethylphenyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 164518051) has the molecular formula C19H27BrN2O2 and a molecular weight of 395.34 g/mol. Its IUPAC name is tert-butyl 3-(4-bromo-2-ethylphenyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(4-bromo-2-ethylphenyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
PubChem CID164518051
Molecular FormulaC19H27BrN2O2
Molecular Weight395.34 g/mol
Exact Mass394.13
IUPAC Nametert-butyl 3-(4-bromo-2-ethylphenyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
SMILESCCc1cc(Br)ccc1N1CC2CCC(C1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C19H27BrN2O2/c1-5-13-10-14(20)6-9-17(13)21-11-15-7-8-16(12-21)22(15)18(23)24-19(2,3)4/h6,9-10,15-16H,5,7-8,11-12H2,1-4H3
InChIKeyUPCBPAKYGAKZBF-UHFFFAOYSA-N
XLogP4.60
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.34
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 3-[4-(2-aminoethyl)-2,5-difluorophenyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 139578277
tert-butyl 3-[4-(2-aminoethyl)-2-methylphenyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 164809930
tert-butyl 3-[4-(iodomethyl)-3-propylphenyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 163989040
tert-butyl (1S,5R)-3-(3-acetyl-2-aminophenyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 170238998
tert-butyl 3-(2,4-dibromoanilino)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 113232452
tert-butyl 3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;ethane
CID 171827432
tert-butyl 3-[3-(methoxymethoxy)phenyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 177022191
tert-butyl 8-azabicyclo[3.2.1]octane-8-carboxylate
CID 69350476
tert-butyl (1S,5S)-3-[(4-bromo-2-chlorophenyl)hydrazinylidene]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 124564946
tert-butyl 4-(4-bromo-2-cyclopropylphenyl)piperazine-1-carboxylate
CID 164662475
tert-butyl 3-(7-bromo-4-chloro-1,3-benzoxazol-2-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 142396291
tert-butyl (1R,5S)-3-(3-methyl-2-oxo-1H-benzimidazol-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 155449656

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(4-bromo-2-ethylphenyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl 3-(4-bromo-2-ethylphenyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 164518051) is tert-butyl 3-(4-bromo-2-ethylphenyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl 3-(4-bromo-2-ethylphenyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl 3-(4-bromo-2-ethylphenyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is CCc1cc(Br)ccc1N1CC2CCC(C1)N2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-(4-bromo-2-ethylphenyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is UPCBPAKYGAKZBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27BrN2O2/c1-5-13-10-14(20)6-9-17(13)21-11-15-7-8-16(12-21)22(15)18(23)24-19(2,3)4/h6,9-10,15-16H,5,7-8,11-12H2,1-4H3.
What are the key properties of tert-butyl 3-(4-bromo-2-ethylphenyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl 3-(4-bromo-2-ethylphenyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 395.34 g/mol, XLogP of 4.60, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(4-bromo-2-ethylphenyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 164518051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).