[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl N-(3,5-dimethoxyphenyl)carbamate

C19H28N2O4 — CID 11943194

IUPAC[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl N-(3,5-dimethoxyphenyl)carbamate
SMILESCC[C@H]1CN2CC[C@H]1C[C@@H]2COC(=O)Nc1cc(OC)cc(OC)c1
InChIInChI=1S/C19H28N2O4/c1-4-13-11-21-6-5-14(13)7-16(21)12-25-19(22)20-15-8-17(23-2)10-18(9-15)24-3/h8-10,13-14,16H,4-7,11-12H2,1-3H3,(H,20,22)/t13-,14-,16+/m0/s1
InChIKeyNPIOHURCBBKDRT-OFQRWUPVSA-N
MW348.44 g/mol
LogP3.37
Rot. Bonds6

About [(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl N-(3,5-dimethoxyphenyl)carbamate

[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl N-(3,5-dimethoxyphenyl)carbamate (PubChem CID 11943194) has the molecular formula C19H28N2O4 and a molecular weight of 348.44 g/mol. Its IUPAC name is [(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl N-(3,5-dimethoxyphenyl)carbamate.

Molecular Properties

Compound Name[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl N-(3,5-dimethoxyphenyl)carbamate
PubChem CID11943194
Molecular FormulaC19H28N2O4
Molecular Weight348.44 g/mol
Exact Mass348.20
IUPAC Name[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl N-(3,5-dimethoxyphenyl)carbamate
SMILESCC[C@H]1CN2CC[C@H]1C[C@@H]2COC(=O)Nc1cc(OC)cc(OC)c1
InChIInChI=1S/C19H28N2O4/c1-4-13-11-21-6-5-14(13)7-16(21)12-25-19(22)20-15-8-17(23-2)10-18(9-15)24-3/h8-10,13-14,16H,4-7,11-12H2,1-3H3,(H,20,22)/t13-,14-,16+/m0/s1
InChIKeyNPIOHURCBBKDRT-OFQRWUPVSA-N
XLogP3.37
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3,5-dimethoxyphenyl)-3-[[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea
CID 11943322
[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl N-(4-phenoxyphenyl)carbamate
CID 11943124
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-[(2R,4S,5S)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-N-[(4-methoxyphenyl)methyl]methanamine
CID 162799691
[(2R,4S,5R)-5-[3-(2-methoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl N-phenylcarbamate
CID 40780112
[(2R,4S,5S)-5-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl N-(4-methoxyphenyl)carbamate
CID 162795883
[(2R,4S,5S)-5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl]methyl N-(4-bromophenyl)carbamate
CID 11943204
[(2R,4S,5R)-5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl]methyl N-(4-bromophenyl)carbamate
CID 163066855
N-[(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)methyl]cyclopropanecarboxamide
CID 74736198
[(2R,4R,5R)-5-[3-(2-methoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl N-(4-propan-2-ylphenyl)carbamate
CID 162796152
[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-(3,5-dimethoxyphenyl)carbamate?
The IUPAC name of [(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl N-(3,5-dimethoxyphenyl)carbamate (CID 11943194) is [(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl N-(3,5-dimethoxyphenyl)carbamate.
What is the SMILES notation for [(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl N-(3,5-dimethoxyphenyl)carbamate?
The canonical SMILES for [(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl N-(3,5-dimethoxyphenyl)carbamate is CC[C@H]1CN2CC[C@H]1C[C@@H]2COC(=O)Nc1cc(OC)cc(OC)c1.
What is the InChIKey of [(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl N-(3,5-dimethoxyphenyl)carbamate?
The InChIKey is NPIOHURCBBKDRT-OFQRWUPVSA-N. The full InChI is InChI=1S/C19H28N2O4/c1-4-13-11-21-6-5-14(13)7-16(21)12-25-19(22)20-15-8-17(23-2)10-18(9-15)24-3/h8-10,13-14,16H,4-7,11-12H2,1-3H3,(H,20,22)/t13-,14-,16+/m0/s1.
What are the key properties of [(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl N-(3,5-dimethoxyphenyl)carbamate?
[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl N-(3,5-dimethoxyphenyl)carbamate has a molecular weight of 348.44 g/mol, XLogP of 3.37, 6 rotatable bonds, 1 hydrogen bond donors, and 5 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-(3,5-dimethoxyphenyl)carbamate is sourced from PubChem (CID 11943194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).