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

C23H28N2O3 — CID 11943124

IUPAC[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl N-(4-phenoxyphenyl)carbamate
SMILESCC[C@H]1CN2CC[C@H]1C[C@@H]2COC(=O)Nc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C23H28N2O3/c1-2-17-15-25-13-12-18(17)14-20(25)16-27-23(26)24-19-8-10-22(11-9-19)28-21-6-4-3-5-7-21/h3-11,17-18,20H,2,12-16H2,1H3,(H,24,26)/t17-,18-,20+/m0/s1
InChIKeyZLTXHHBJUDXAOV-CMKODMSKSA-N
MW380.49 g/mol
LogP5.15
Rot. Bonds6

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

[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl N-(4-phenoxyphenyl)carbamate (PubChem CID 11943124) has the molecular formula C23H28N2O3 and a molecular weight of 380.49 g/mol. Its IUPAC name is [(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl N-(4-phenoxyphenyl)carbamate.

Molecular Properties

Compound Name[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl N-(4-phenoxyphenyl)carbamate
PubChem CID11943124
Molecular FormulaC23H28N2O3
Molecular Weight380.49 g/mol
Exact Mass380.21
IUPAC Name[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl N-(4-phenoxyphenyl)carbamate
SMILESCC[C@H]1CN2CC[C@H]1C[C@@H]2COC(=O)Nc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C23H28N2O3/c1-2-17-15-25-13-12-18(17)14-20(25)16-27-23(26)24-19-8-10-22(11-9-19)28-21-6-4-3-5-7-21/h3-11,17-18,20H,2,12-16H2,1H3,(H,24,26)/t17-,18-,20+/m0/s1
InChIKeyZLTXHHBJUDXAOV-CMKODMSKSA-N
XLogP5.15
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.49
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl N-(4-phenoxyphenyl)carbamate with MolForge

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Related Compounds

[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl N-(3,5-dimethoxyphenyl)carbamate
CID 11943194
1-[(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)methyl]-3-phenylthiourea
CID 74714285
[(2R,4S,5R)-5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl]methyl N-(4-bromophenyl)carbamate
CID 163066855
[(2R,4S,5S)-5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl]methyl N-(4-bromophenyl)carbamate
CID 11943204
1-[[(2R,4S,5S)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(4-methoxyphenyl)thiourea
CID 162796244
[(2R,4S,5S)-5-[3-(4-methoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl N-phenylcarbamate
CID 163080219
(1,2-dimethylpyrazolidin-3-yl)methyl N-phenylcarbamate
CID 12650344
N-[[(2R,4S,5S)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-phenylbenzamide
CID 162797042
[(2R,4S,5R)-5-(1-methyl-3-naphthalen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl N-phenylcarbamate
CID 25389529
N-[4-[[(2R,4S,5S)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methylsulfamoyl]phenyl]acetamide
CID 162888975
N-benzyl-1-[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methanamine
CID 45360416
[5-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl N-phenylcarbamate
CID 74736284

Frequently Asked Questions

What is the IUPAC name of [(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl N-(4-phenoxyphenyl)carbamate?
The IUPAC name of [(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl N-(4-phenoxyphenyl)carbamate (CID 11943124) is [(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl N-(4-phenoxyphenyl)carbamate.
What is the SMILES notation for [(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl N-(4-phenoxyphenyl)carbamate?
The canonical SMILES for [(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl N-(4-phenoxyphenyl)carbamate is CC[C@H]1CN2CC[C@H]1C[C@@H]2COC(=O)Nc1ccc(Oc2ccccc2)cc1.
What is the InChIKey of [(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl N-(4-phenoxyphenyl)carbamate?
The InChIKey is ZLTXHHBJUDXAOV-CMKODMSKSA-N. The full InChI is InChI=1S/C23H28N2O3/c1-2-17-15-25-13-12-18(17)14-20(25)16-27-23(26)24-19-8-10-22(11-9-19)28-21-6-4-3-5-7-21/h3-11,17-18,20H,2,12-16H2,1H3,(H,24,26)/t17-,18-,20+/m0/s1.
What are the key properties of [(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl N-(4-phenoxyphenyl)carbamate?
[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl N-(4-phenoxyphenyl)carbamate has a molecular weight of 380.49 g/mol, XLogP of 5.15, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl N-(4-phenoxyphenyl)carbamate is sourced from PubChem (CID 11943124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).