(2S,4S,5R)-5-ethyl-2-(iodomethyl)-1-azabicyclo[2.2.2]octane

C10H18IN — CID 101047368

IUPAC(2S,4S,5R)-5-ethyl-2-(iodomethyl)-1-azabicyclo[2.2.2]octane
SMILESCC[C@H]1CN2CC[C@H]1C[C@H]2CI
InChIInChI=1S/C10H18IN/c1-2-8-7-12-4-3-9(8)5-10(12)6-11/h8-10H,2-7H2,1H3/t8-,9-,10-/m0/s1
InChIKeyIPKWYFDMGKOHRG-GUBZILKMSA-N
MW279.17 g/mol
LogP2.54
Rot. Bonds2

About (2S,4S,5R)-5-ethyl-2-(iodomethyl)-1-azabicyclo[2.2.2]octane

(2S,4S,5R)-5-ethyl-2-(iodomethyl)-1-azabicyclo[2.2.2]octane (PubChem CID 101047368) has the molecular formula C10H18IN and a molecular weight of 279.17 g/mol. Its IUPAC name is (2S,4S,5R)-5-ethyl-2-(iodomethyl)-1-azabicyclo[2.2.2]octane.

Molecular Properties

Compound Name(2S,4S,5R)-5-ethyl-2-(iodomethyl)-1-azabicyclo[2.2.2]octane
PubChem CID101047368
Molecular FormulaC10H18IN
Molecular Weight279.17 g/mol
Exact Mass279.05
IUPAC Name(2S,4S,5R)-5-ethyl-2-(iodomethyl)-1-azabicyclo[2.2.2]octane
SMILESCC[C@H]1CN2CC[C@H]1C[C@H]2CI
InChIInChI=1S/C10H18IN/c1-2-8-7-12-4-3-9(8)5-10(12)6-11/h8-10H,2-7H2,1H3/t8-,9-,10-/m0/s1
InChIKeyIPKWYFDMGKOHRG-GUBZILKMSA-N
XLogP2.54
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.17
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-[(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)methyl]cyclopropanecarboxamide
CID 74736198
N-[[(2R,4R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]propane-1-sulfonamide
CID 21175363
(2R,4S,5R)-5-ethenyl-2-(iodomethyl)-1-azabicyclo[2.2.2]octane
CID 15907576
N-benzyl-1-[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methanamine
CID 45360416
1-[(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)methyl]-3-phenylthiourea
CID 74714285
1-[(2R,4S,5S)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-N-[(4-methoxyphenyl)methyl]methanamine
CID 162799691
4-[[[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methylamino]methyl]-N,N-dimethylaniline
CID 44716351
1-[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-N,N-bis(thiophen-2-ylmethyl)methanamine
CID 28959326
1-(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-N,N-bis(thiophen-2-ylmethyl)methanamine
CID 74576581
1-[(2R,4S,5S)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-N,N-bis[[4-(trifluoromethyl)phenyl]methyl]methanamine
CID 163118506
1-(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]methanamine
CID 74576611
(2R,4S,5S)-2-(iodomethyl)-5-(2-phenylethynyl)-1-azabicyclo[2.2.2]octane
CID 101047382

Frequently Asked Questions

What is the IUPAC name of (2S,4S,5R)-5-ethyl-2-(iodomethyl)-1-azabicyclo[2.2.2]octane?
The IUPAC name of (2S,4S,5R)-5-ethyl-2-(iodomethyl)-1-azabicyclo[2.2.2]octane (CID 101047368) is (2S,4S,5R)-5-ethyl-2-(iodomethyl)-1-azabicyclo[2.2.2]octane.
What is the SMILES notation for (2S,4S,5R)-5-ethyl-2-(iodomethyl)-1-azabicyclo[2.2.2]octane?
The canonical SMILES for (2S,4S,5R)-5-ethyl-2-(iodomethyl)-1-azabicyclo[2.2.2]octane is CC[C@H]1CN2CC[C@H]1C[C@H]2CI.
What is the InChIKey of (2S,4S,5R)-5-ethyl-2-(iodomethyl)-1-azabicyclo[2.2.2]octane?
The InChIKey is IPKWYFDMGKOHRG-GUBZILKMSA-N. The full InChI is InChI=1S/C10H18IN/c1-2-8-7-12-4-3-9(8)5-10(12)6-11/h8-10H,2-7H2,1H3/t8-,9-,10-/m0/s1.
What are the key properties of (2S,4S,5R)-5-ethyl-2-(iodomethyl)-1-azabicyclo[2.2.2]octane?
(2S,4S,5R)-5-ethyl-2-(iodomethyl)-1-azabicyclo[2.2.2]octane has a molecular weight of 279.17 g/mol, XLogP of 2.54, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,5R)-5-ethyl-2-(iodomethyl)-1-azabicyclo[2.2.2]octane is sourced from PubChem (CID 101047368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).