1-azabicyclo[2.2.2]octan-3-yl N-(2-methylpropoxy)-N-phenylcarbamate

C18H26N2O3 — CID 175352064

IUPAC1-azabicyclo[2.2.2]octan-3-yl N-(2-methylpropoxy)-N-phenylcarbamate
SMILESCC(C)CON(C(=O)OC1CN2CCC1CC2)c1ccccc1
InChIInChI=1S/C18H26N2O3/c1-14(2)13-22-20(16-6-4-3-5-7-16)18(21)23-17-12-19-10-8-15(17)9-11-19/h3-7,14-15,17H,8-13H2,1-2H3
InChIKeyZRSCLUREYFVOBS-UHFFFAOYSA-N
MW318.42 g/mol
LogP3.31
Rot. Bonds5

About 1-azabicyclo[2.2.2]octan-3-yl N-(2-methylpropoxy)-N-phenylcarbamate

1-azabicyclo[2.2.2]octan-3-yl N-(2-methylpropoxy)-N-phenylcarbamate (PubChem CID 175352064) has the molecular formula C18H26N2O3 and a molecular weight of 318.42 g/mol. Its IUPAC name is 1-azabicyclo[2.2.2]octan-3-yl N-(2-methylpropoxy)-N-phenylcarbamate.

Molecular Properties

Compound Name1-azabicyclo[2.2.2]octan-3-yl N-(2-methylpropoxy)-N-phenylcarbamate
PubChem CID175352064
Molecular FormulaC18H26N2O3
Molecular Weight318.42 g/mol
Exact Mass318.19
IUPAC Name1-azabicyclo[2.2.2]octan-3-yl N-(2-methylpropoxy)-N-phenylcarbamate
SMILESCC(C)CON(C(=O)OC1CN2CCC1CC2)c1ccccc1
InChIInChI=1S/C18H26N2O3/c1-14(2)13-22-20(16-6-4-3-5-7-16)18(21)23-17-12-19-10-8-15(17)9-11-19/h3-7,14-15,17H,8-13H2,1-2H3
InChIKeyZRSCLUREYFVOBS-UHFFFAOYSA-N
XLogP3.31
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-ethyl-N-phenylcarbamate
CID 118563722
1-azabicyclo[2.2.2]octan-3-yl N-naphthalen-1-yl-N-propan-2-ylcarbamate
CID 175101324
1-azabicyclo[2.2.2]octan-3-yl N-(3-methoxyphenyl)-N-propan-2-ylcarbamate
CID 175105008
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] (2S)-2-phenylpropanoate
CID 144638538
1-azabicyclo[2.2.2]octan-3-yl 2-(N-ethylanilino)-2-phenylacetate
CID 90917498
2-[4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]anilino]methyl]phenyl]acetic acid
CID 134247000
1-azabicyclo[2.2.2]octan-3-yl N-benzyl-N-(3-bromophenyl)carbamate
CID 10158758
1-azabicyclo[2.2.2]octan-3-yl N-[(3,4-dichlorophenyl)methyl]-N-phenylcarbamate
CID 10179406
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] 2-(N-(3-fluorophenyl)anilino)acetate
CID 91550212
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] (2R)-2-amino-2-phenylacetate
CID 86720689
1-azabicyclo[2.2.2]octan-3-yl 2-(4-fluoro-N-methylanilino)-2-phenylacetate
CID 67124835

Frequently Asked Questions

What is the IUPAC name of 1-azabicyclo[2.2.2]octan-3-yl N-(2-methylpropoxy)-N-phenylcarbamate?
The IUPAC name of 1-azabicyclo[2.2.2]octan-3-yl N-(2-methylpropoxy)-N-phenylcarbamate (CID 175352064) is 1-azabicyclo[2.2.2]octan-3-yl N-(2-methylpropoxy)-N-phenylcarbamate.
What is the SMILES notation for 1-azabicyclo[2.2.2]octan-3-yl N-(2-methylpropoxy)-N-phenylcarbamate?
The canonical SMILES for 1-azabicyclo[2.2.2]octan-3-yl N-(2-methylpropoxy)-N-phenylcarbamate is CC(C)CON(C(=O)OC1CN2CCC1CC2)c1ccccc1.
What is the InChIKey of 1-azabicyclo[2.2.2]octan-3-yl N-(2-methylpropoxy)-N-phenylcarbamate?
The InChIKey is ZRSCLUREYFVOBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O3/c1-14(2)13-22-20(16-6-4-3-5-7-16)18(21)23-17-12-19-10-8-15(17)9-11-19/h3-7,14-15,17H,8-13H2,1-2H3.
What are the key properties of 1-azabicyclo[2.2.2]octan-3-yl N-(2-methylpropoxy)-N-phenylcarbamate?
1-azabicyclo[2.2.2]octan-3-yl N-(2-methylpropoxy)-N-phenylcarbamate has a molecular weight of 318.42 g/mol, XLogP of 3.31, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azabicyclo[2.2.2]octan-3-yl N-(2-methylpropoxy)-N-phenylcarbamate is sourced from PubChem (CID 175352064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).