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

C14H17ClN2O2 — CID 2738287

IUPAC1-azabicyclo[2.2.2]octan-3-yl N-(3-chlorophenyl)carbamate
SMILESO=C(Nc1cccc(Cl)c1)OC1CN2CCC1CC2
InChIInChI=1S/C14H17ClN2O2/c15-11-2-1-3-12(8-11)16-14(18)19-13-9-17-6-4-10(13)5-7-17/h1-3,8,10,13H,4-7,9H2,(H,16,18)
InChIKeyQCWZYJPDPROWAC-UHFFFAOYSA-N
MW280.75 g/mol
LogP2.98
Rot. Bonds2

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

1-azabicyclo[2.2.2]octan-3-yl N-(3-chlorophenyl)carbamate (PubChem CID 2738287) has the molecular formula C14H17ClN2O2 and a molecular weight of 280.75 g/mol. Its IUPAC name is 1-azabicyclo[2.2.2]octan-3-yl N-(3-chlorophenyl)carbamate.

Molecular Properties

Compound Name1-azabicyclo[2.2.2]octan-3-yl N-(3-chlorophenyl)carbamate
PubChem CID2738287
Molecular FormulaC14H17ClN2O2
Molecular Weight280.75 g/mol
Exact Mass280.10
IUPAC Name1-azabicyclo[2.2.2]octan-3-yl N-(3-chlorophenyl)carbamate
SMILESO=C(Nc1cccc(Cl)c1)OC1CN2CCC1CC2
InChIInChI=1S/C14H17ClN2O2/c15-11-2-1-3-12(8-11)16-14(18)19-13-9-17-6-4-10(13)5-7-17/h1-3,8,10,13H,4-7,9H2,(H,16,18)
InChIKeyQCWZYJPDPROWAC-UHFFFAOYSA-N
XLogP2.98
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.75
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-azabicyclo[2.2.2]oct-3-yl N-(4-chlorophenyl)carbamate
CID 2738288
(R)-quinuclidin-3-yl pentyl(phenyl)carbamate
CID 9944783
1-azabicyclo[2.2.2]oct-3-yl N-(2-fluorophenyl)carbamate
CID 2738284
1-azabicyclo[2.2.2]oct-3-yl N-(4-fluorophenyl)carbamate
CID 2738285
1-azabicyclo[2.2.2]oct-3-yl N-(2-chlorophenyl)carbamate
CID 2738286
1-azabicyclo[2.2.2]oct-3-yl N-(3-methylphenyl)carbamate
CID 2738289
N-phenylquinuclidin-3-yloxycarboxamide
CID 3945131
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[2-(3-chloro-4-fluorophenyl)-4-fluorophenyl]carbamate
CID 156015097
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[2-(3-chlorophenyl)-4-fluorophenyl]carbamate
CID 156021744
(R)-quinuclidin-3-yl butyl(phenyl)carbamate
CID 9857572
Carbanilic acid, o-methyl-, 3-quinuclidinyl ester
CID 34584
(4-Chloro-phenyl)-carbamic acid 2-piperidin-1-yl-ethyl ester
CID 30049

Frequently Asked Questions

What is the IUPAC name of 1-azabicyclo[2.2.2]octan-3-yl N-(3-chlorophenyl)carbamate?
The IUPAC name of 1-azabicyclo[2.2.2]octan-3-yl N-(3-chlorophenyl)carbamate (CID 2738287) is 1-azabicyclo[2.2.2]octan-3-yl N-(3-chlorophenyl)carbamate.
What is the SMILES notation for 1-azabicyclo[2.2.2]octan-3-yl N-(3-chlorophenyl)carbamate?
The canonical SMILES for 1-azabicyclo[2.2.2]octan-3-yl N-(3-chlorophenyl)carbamate is O=C(Nc1cccc(Cl)c1)OC1CN2CCC1CC2.
What is the InChIKey of 1-azabicyclo[2.2.2]octan-3-yl N-(3-chlorophenyl)carbamate?
The InChIKey is QCWZYJPDPROWAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O2/c15-11-2-1-3-12(8-11)16-14(18)19-13-9-17-6-4-10(13)5-7-17/h1-3,8,10,13H,4-7,9H2,(H,16,18).
What are the key properties of 1-azabicyclo[2.2.2]octan-3-yl N-(3-chlorophenyl)carbamate?
1-azabicyclo[2.2.2]octan-3-yl N-(3-chlorophenyl)carbamate has a molecular weight of 280.75 g/mol, XLogP of 2.98, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azabicyclo[2.2.2]octan-3-yl N-(3-chlorophenyl)carbamate is sourced from PubChem (CID 2738287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).