[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-(3-methylphenyl)carbamate

C15H20N2O2 — CID 6927848

IUPAC[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-(3-methylphenyl)carbamate
SMILESCc1cccc(NC(=O)O[C@@H]2CN3CCC2CC3)c1
InChIInChI=1S/C15H20N2O2/c1-11-3-2-4-13(9-11)16-15(18)19-14-10-17-7-5-12(14)6-8-17/h2-4,9,12,14H,5-8,10H2,1H3,(H,16,18)/t14-/m1/s1
InChIKeyOQAIBGLOIPMAMX-CQSZACIVSA-N
MW260.34 g/mol
LogP2.64
Rot. Bonds2

About [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-(3-methylphenyl)carbamate

[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-(3-methylphenyl)carbamate (PubChem CID 6927848) has the molecular formula C15H20N2O2 and a molecular weight of 260.34 g/mol. Its IUPAC name is [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-(3-methylphenyl)carbamate.

Molecular Properties

Compound Name[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-(3-methylphenyl)carbamate
PubChem CID6927848
Molecular FormulaC15H20N2O2
Molecular Weight260.34 g/mol
Exact Mass260.15
IUPAC Name[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-(3-methylphenyl)carbamate
SMILESCc1cccc(NC(=O)O[C@@H]2CN3CCC2CC3)c1
InChIInChI=1S/C15H20N2O2/c1-11-3-2-4-13(9-11)16-15(18)19-14-10-17-7-5-12(14)6-8-17/h2-4,9,12,14H,5-8,10H2,1H3,(H,16,18)/t14-/m1/s1
InChIKeyOQAIBGLOIPMAMX-CQSZACIVSA-N
XLogP2.64
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-(3-methylphenyl)carbamate
CID 6927846
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[(S)-(3-methylphenyl)-phenylmethyl]carbamate
CID 90213811
1-azabicyclo[2.2.2]octan-3-yl N-(2-bromo-3-fluorophenyl)carbamate
CID 59291273
(4-aminocyclohexyl) N-(3-methylphenyl)carbamate
CID 79337441
1-azabicyclo[2.2.2]octan-3-yl 3-((111C)methylamino)benzoate
CID 122488355
1-azabicyclo[2.2.2]octan-3-yl N-(2-phenylsulfanylphenyl)carbamate;hydrochloride
CID 22375671
1-azabicyclo[2.2.2]octan-3-yl N-[4-fluoro-2-(5-methylthiophen-2-yl)phenyl]carbamate
CID 142602428
1-azabicyclo[2.2.2]octan-3-ol;1-azabicyclo[2.2.2]octan-3-yl N-quinolin-3-ylcarbamate
CID 70130833
1-azabicyclo[2.2.2]octan-3-yl N-[2-(5-methylthiophen-2-yl)thiophen-3-yl]carbamate
CID 59291442
(2,5-dioxopyrrolidin-1-yl) N-(3-methylphenyl)carbamate
CID 88553951
1-azabicyclo[2.2.2]octan-3-yl N-[2-[(3,4-difluorophenyl)methyl]phenyl]carbamate
CID 69276269
2-[(3-methylphenyl)carbamoyloxy]ethyl N-(3-methylphenyl)carbamate
CID 176596945

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-(3-methylphenyl)carbamate?
The IUPAC name of [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-(3-methylphenyl)carbamate (CID 6927848) is [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-(3-methylphenyl)carbamate.
What is the SMILES notation for [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-(3-methylphenyl)carbamate?
The canonical SMILES for [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-(3-methylphenyl)carbamate is Cc1cccc(NC(=O)O[C@@H]2CN3CCC2CC3)c1.
What is the InChIKey of [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-(3-methylphenyl)carbamate?
The InChIKey is OQAIBGLOIPMAMX-CQSZACIVSA-N. The full InChI is InChI=1S/C15H20N2O2/c1-11-3-2-4-13(9-11)16-15(18)19-14-10-17-7-5-12(14)6-8-17/h2-4,9,12,14H,5-8,10H2,1H3,(H,16,18)/t14-/m1/s1.
What are the key properties of [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-(3-methylphenyl)carbamate?
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-(3-methylphenyl)carbamate has a molecular weight of 260.34 g/mol, XLogP of 2.64, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-(3-methylphenyl)carbamate is sourced from PubChem (CID 6927848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).