1-azabicyclo[2.2.2]octan-3-yl N-[2-(5-bromo-2-fluorophenyl)propan-2-yl]carbamate

C17H22BrFN2O2 — CID 131733402

IUPAC1-azabicyclo[2.2.2]octan-3-yl N-[2-(5-bromo-2-fluorophenyl)propan-2-yl]carbamate
SMILESCC(C)(NC(=O)OC1CN2CCC1CC2)c1cc(Br)ccc1F
InChIInChI=1S/C17H22BrFN2O2/c1-17(2,13-9-12(18)3-4-14(13)19)20-16(22)23-15-10-21-7-5-11(15)6-8-21/h3-4,9,11,15H,5-8,10H2,1-2H3,(H,20,22)
InChIKeyNOMQTCMMBHIIII-UHFFFAOYSA-N
MW385.28 g/mol
LogP3.64
Rot. Bonds3

About 1-azabicyclo[2.2.2]octan-3-yl N-[2-(5-bromo-2-fluorophenyl)propan-2-yl]carbamate

1-azabicyclo[2.2.2]octan-3-yl N-[2-(5-bromo-2-fluorophenyl)propan-2-yl]carbamate (PubChem CID 131733402) has the molecular formula C17H22BrFN2O2 and a molecular weight of 385.28 g/mol. Its IUPAC name is 1-azabicyclo[2.2.2]octan-3-yl N-[2-(5-bromo-2-fluorophenyl)propan-2-yl]carbamate.

Molecular Properties

Compound Name1-azabicyclo[2.2.2]octan-3-yl N-[2-(5-bromo-2-fluorophenyl)propan-2-yl]carbamate
PubChem CID131733402
Molecular FormulaC17H22BrFN2O2
Molecular Weight385.28 g/mol
Exact Mass384.08
IUPAC Name1-azabicyclo[2.2.2]octan-3-yl N-[2-(5-bromo-2-fluorophenyl)propan-2-yl]carbamate
SMILESCC(C)(NC(=O)OC1CN2CCC1CC2)c1cc(Br)ccc1F
InChIInChI=1S/C17H22BrFN2O2/c1-17(2,13-9-12(18)3-4-14(13)19)20-16(22)23-15-10-21-7-5-11(15)6-8-21/h3-4,9,11,15H,5-8,10H2,1-2H3,(H,20,22)
InChIKeyNOMQTCMMBHIIII-UHFFFAOYSA-N
XLogP3.64
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.28
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-azabicyclo[2.2.2]octan-3-yl N-[2-(5-bromo-2-fluorophenyl)propan-2-yl]carbamate?
The IUPAC name of 1-azabicyclo[2.2.2]octan-3-yl N-[2-(5-bromo-2-fluorophenyl)propan-2-yl]carbamate (CID 131733402) is 1-azabicyclo[2.2.2]octan-3-yl N-[2-(5-bromo-2-fluorophenyl)propan-2-yl]carbamate.
What is the SMILES notation for 1-azabicyclo[2.2.2]octan-3-yl N-[2-(5-bromo-2-fluorophenyl)propan-2-yl]carbamate?
The canonical SMILES for 1-azabicyclo[2.2.2]octan-3-yl N-[2-(5-bromo-2-fluorophenyl)propan-2-yl]carbamate is CC(C)(NC(=O)OC1CN2CCC1CC2)c1cc(Br)ccc1F.
What is the InChIKey of 1-azabicyclo[2.2.2]octan-3-yl N-[2-(5-bromo-2-fluorophenyl)propan-2-yl]carbamate?
The InChIKey is NOMQTCMMBHIIII-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrFN2O2/c1-17(2,13-9-12(18)3-4-14(13)19)20-16(22)23-15-10-21-7-5-11(15)6-8-21/h3-4,9,11,15H,5-8,10H2,1-2H3,(H,20,22).
What are the key properties of 1-azabicyclo[2.2.2]octan-3-yl N-[2-(5-bromo-2-fluorophenyl)propan-2-yl]carbamate?
1-azabicyclo[2.2.2]octan-3-yl N-[2-(5-bromo-2-fluorophenyl)propan-2-yl]carbamate has a molecular weight of 385.28 g/mol, XLogP of 3.64, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azabicyclo[2.2.2]octan-3-yl N-[2-(5-bromo-2-fluorophenyl)propan-2-yl]carbamate is sourced from PubChem (CID 131733402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).