[(2R,4S,5R)-5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl]methyl N-(4-bromophenyl)carbamate

C17H19BrN2O2 — CID 163066855

IUPAC[(2R,4S,5R)-5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl]methyl N-(4-bromophenyl)carbamate
SMILESC#C[C@@H]1CN2CC[C@H]1C[C@@H]2COC(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C17H19BrN2O2/c1-2-12-10-20-8-7-13(12)9-16(20)11-22-17(21)19-15-5-3-14(18)4-6-15/h1,3-6,12-13,16H,7-11H2,(H,19,21)/t12-,13+,16-/m1/s1
InChIKeyXLLIDDMPQSGISR-DVOMOZLQSA-N
MW363.26 g/mol
LogP3.34
Rot. Bonds3

About [(2R,4S,5R)-5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl]methyl N-(4-bromophenyl)carbamate

[(2R,4S,5R)-5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl]methyl N-(4-bromophenyl)carbamate (PubChem CID 163066855) has the molecular formula C17H19BrN2O2 and a molecular weight of 363.26 g/mol. Its IUPAC name is [(2R,4S,5R)-5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl]methyl N-(4-bromophenyl)carbamate.

Molecular Properties

Compound Name[(2R,4S,5R)-5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl]methyl N-(4-bromophenyl)carbamate
PubChem CID163066855
Molecular FormulaC17H19BrN2O2
Molecular Weight363.26 g/mol
Exact Mass362.06
IUPAC Name[(2R,4S,5R)-5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl]methyl N-(4-bromophenyl)carbamate
SMILESC#C[C@@H]1CN2CC[C@H]1C[C@@H]2COC(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C17H19BrN2O2/c1-2-12-10-20-8-7-13(12)9-16(20)11-22-17(21)19-15-5-3-14(18)4-6-15/h1,3-6,12-13,16H,7-11H2,(H,19,21)/t12-,13+,16-/m1/s1
InChIKeyXLLIDDMPQSGISR-DVOMOZLQSA-N
XLogP3.34
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.26
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

[(2R,4S,5S)-5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl]methyl N-(4-bromophenyl)carbamate
CID 11943204
[(2R,4S,5S)-5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl]methyl N-[3-(trifluoromethyl)phenyl]carbamate
CID 11943486
N-[4-[[(2R,4S,5S)-5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl]methylsulfamoyl]phenyl]acetamide
CID 11943416
[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl N-(3,5-dimethoxyphenyl)carbamate
CID 11943194
N-[[(2R,4S,5R)-5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]naphthalene-2-carboxamide
CID 163009986
1-(2-bromo-4-methylphenyl)-3-[[(2R,4R,5S)-5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea
CID 162816697
N-benzyl-1-[(2R,4S,5R)-5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl]methanamine
CID 162797023
N-[[(2R,4S,5R)-5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-1-phenylmethanesulfonamide
CID 162797037
N-[[(2R,4R,5S)-5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-methylbenzenesulfonamide
CID 162801133
7-oxabicyclo[4.1.0]heptan-3-ylmethyl N-[4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxycarbonylamino)phenyl]carbamate
CID 18343654
[5-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl N-phenylcarbamate
CID 74736284
[(2R,4S,5R)-5-[3-(2-methoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl N-phenylcarbamate
CID 40780112

Frequently Asked Questions

What is the IUPAC name of [(2R,4S,5R)-5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl]methyl N-(4-bromophenyl)carbamate?
The IUPAC name of [(2R,4S,5R)-5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl]methyl N-(4-bromophenyl)carbamate (CID 163066855) is [(2R,4S,5R)-5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl]methyl N-(4-bromophenyl)carbamate.
What is the SMILES notation for [(2R,4S,5R)-5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl]methyl N-(4-bromophenyl)carbamate?
The canonical SMILES for [(2R,4S,5R)-5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl]methyl N-(4-bromophenyl)carbamate is C#C[C@@H]1CN2CC[C@H]1C[C@@H]2COC(=O)Nc1ccc(Br)cc1.
What is the InChIKey of [(2R,4S,5R)-5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl]methyl N-(4-bromophenyl)carbamate?
The InChIKey is XLLIDDMPQSGISR-DVOMOZLQSA-N. The full InChI is InChI=1S/C17H19BrN2O2/c1-2-12-10-20-8-7-13(12)9-16(20)11-22-17(21)19-15-5-3-14(18)4-6-15/h1,3-6,12-13,16H,7-11H2,(H,19,21)/t12-,13+,16-/m1/s1.
What are the key properties of [(2R,4S,5R)-5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl]methyl N-(4-bromophenyl)carbamate?
[(2R,4S,5R)-5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl]methyl N-(4-bromophenyl)carbamate has a molecular weight of 363.26 g/mol, XLogP of 3.34, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S,5R)-5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl]methyl N-(4-bromophenyl)carbamate is sourced from PubChem (CID 163066855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).