1-azabicyclo[2.2.2]octan-3-yl N-benzyl-N-(3-bromophenyl)carbamate

C21H23BrN2O2 — CID 10158758

IUPAC1-azabicyclo[2.2.2]octan-3-yl N-benzyl-N-(3-bromophenyl)carbamate
SMILESO=C(OC1CN2CCC1CC2)N(Cc1ccccc1)c1cccc(Br)c1
InChIInChI=1S/C21H23BrN2O2/c22-18-7-4-8-19(13-18)24(14-16-5-2-1-3-6-16)21(25)26-20-15-23-11-9-17(20)10-12-23/h1-8,13,17,20H,9-12,14-15H2
InChIKeyCECPVWRBSVBVBV-UHFFFAOYSA-N
MW415.33 g/mol
LogP4.69
Rot. Bonds4

About 1-azabicyclo[2.2.2]octan-3-yl N-benzyl-N-(3-bromophenyl)carbamate

1-azabicyclo[2.2.2]octan-3-yl N-benzyl-N-(3-bromophenyl)carbamate (PubChem CID 10158758) has the molecular formula C21H23BrN2O2 and a molecular weight of 415.33 g/mol. Its IUPAC name is 1-azabicyclo[2.2.2]octan-3-yl N-benzyl-N-(3-bromophenyl)carbamate.

Molecular Properties

Compound Name1-azabicyclo[2.2.2]octan-3-yl N-benzyl-N-(3-bromophenyl)carbamate
PubChem CID10158758
Molecular FormulaC21H23BrN2O2
Molecular Weight415.33 g/mol
Exact Mass414.09
IUPAC Name1-azabicyclo[2.2.2]octan-3-yl N-benzyl-N-(3-bromophenyl)carbamate
SMILESO=C(OC1CN2CCC1CC2)N(Cc1ccccc1)c1cccc(Br)c1
InChIInChI=1S/C21H23BrN2O2/c22-18-7-4-8-19(13-18)24(14-16-5-2-1-3-6-16)21(25)26-20-15-23-11-9-17(20)10-12-23/h1-8,13,17,20H,9-12,14-15H2
InChIKeyCECPVWRBSVBVBV-UHFFFAOYSA-N
XLogP4.69
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.33
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]anilino]methyl]phenyl]acetic acid
CID 134247000
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-(3-fluorophenyl)-N-[(3,4,5-trifluorophenyl)methyl]carbamate
CID 42629012
2-[[3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]anilino]methyl]phenoxy]methyl]benzoic acid
CID 141471802
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-ethyl-N-phenylcarbamate
CID 118563722
1-azabicyclo[2.2.2]octan-3-yl (3-bromophenyl)methyl carbonate
CID 59187157
methyl 3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-3-chloroanilino]methyl]benzoate
CID 90193352
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-(3-chlorophenyl)-N-[(2,3,4-trifluorophenyl)methyl]carbamate
CID 147878161
[benzyl-(3-bromophenyl)carbamoyl] pyrrolidine-1-carboxylate
CID 87668734
1-azabicyclo[2.2.2]octan-3-yl N-(2-methylpropoxy)-N-phenylcarbamate
CID 175352064
4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]-2-fluorobenzoic acid
CID 134246974
1-azabicyclo[2.2.2]octan-3-yl N-[2-(3,4-dimethoxyphenyl)ethyl]-N-phenylcarbamate
CID 155565770
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[(5-ethylthiophen-2-yl)methyl]-N-(3-fluorophenyl)carbamate;hydrochloride
CID 141254165

Frequently Asked Questions

What is the IUPAC name of 1-azabicyclo[2.2.2]octan-3-yl N-benzyl-N-(3-bromophenyl)carbamate?
The IUPAC name of 1-azabicyclo[2.2.2]octan-3-yl N-benzyl-N-(3-bromophenyl)carbamate (CID 10158758) is 1-azabicyclo[2.2.2]octan-3-yl N-benzyl-N-(3-bromophenyl)carbamate.
What is the SMILES notation for 1-azabicyclo[2.2.2]octan-3-yl N-benzyl-N-(3-bromophenyl)carbamate?
The canonical SMILES for 1-azabicyclo[2.2.2]octan-3-yl N-benzyl-N-(3-bromophenyl)carbamate is O=C(OC1CN2CCC1CC2)N(Cc1ccccc1)c1cccc(Br)c1.
What is the InChIKey of 1-azabicyclo[2.2.2]octan-3-yl N-benzyl-N-(3-bromophenyl)carbamate?
The InChIKey is CECPVWRBSVBVBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrN2O2/c22-18-7-4-8-19(13-18)24(14-16-5-2-1-3-6-16)21(25)26-20-15-23-11-9-17(20)10-12-23/h1-8,13,17,20H,9-12,14-15H2.
What are the key properties of 1-azabicyclo[2.2.2]octan-3-yl N-benzyl-N-(3-bromophenyl)carbamate?
1-azabicyclo[2.2.2]octan-3-yl N-benzyl-N-(3-bromophenyl)carbamate has a molecular weight of 415.33 g/mol, XLogP of 4.69, 4 rotatable bonds, 0 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-benzyl-N-(3-bromophenyl)carbamate is sourced from PubChem (CID 10158758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).