(1S,4S,5R,6S)-6-(cyclopropylmethyl)-5-fluoro-2-azabicyclo[2.2.2]octane

C11H18FN — CID 166820635

IUPAC(1S,4S,5R,6S)-6-(cyclopropylmethyl)-5-fluoro-2-azabicyclo[2.2.2]octane
SMILESF[C@@H]1[C@H]2CC[C@H](NC2)[C@@H]1CC1CC1
InChIInChI=1S/C11H18FN/c12-11-8-3-4-10(13-6-8)9(11)5-7-1-2-7/h7-11,13H,1-6H2/t8-,9-,10-,11+/m0/s1
InChIKeyJDVSPFMPIVJERF-XWLWVQCSSA-N
MW183.27 g/mol
LogP2.12
Rot. Bonds2

About (1S,4S,5R,6S)-6-(cyclopropylmethyl)-5-fluoro-2-azabicyclo[2.2.2]octane

(1S,4S,5R,6S)-6-(cyclopropylmethyl)-5-fluoro-2-azabicyclo[2.2.2]octane (PubChem CID 166820635) has the molecular formula C11H18FN and a molecular weight of 183.27 g/mol. Its IUPAC name is (1S,4S,5R,6S)-6-(cyclopropylmethyl)-5-fluoro-2-azabicyclo[2.2.2]octane.

Molecular Properties

Compound Name(1S,4S,5R,6S)-6-(cyclopropylmethyl)-5-fluoro-2-azabicyclo[2.2.2]octane
PubChem CID166820635
Molecular FormulaC11H18FN
Molecular Weight183.27 g/mol
Exact Mass183.14
IUPAC Name(1S,4S,5R,6S)-6-(cyclopropylmethyl)-5-fluoro-2-azabicyclo[2.2.2]octane
SMILESF[C@@H]1[C@H]2CC[C@H](NC2)[C@@H]1CC1CC1
InChIInChI=1S/C11H18FN/c12-11-8-3-4-10(13-6-8)9(11)5-7-1-2-7/h7-11,13H,1-6H2/t8-,9-,10-,11+/m0/s1
InChIKeyJDVSPFMPIVJERF-XWLWVQCSSA-N
XLogP2.12
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.27
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(1S,4R,5S)-5-fluoro-2-azabicyclo[2.1.1]hexane
CID 55280748
(1R,4S,7S)-7-bromo-2-azabicyclo[2.2.1]heptane
CID 98071510
(1R,4R)-2-azabicyclo[2.2.1]heptan-7-ol
CID 55253029
8-fluoro-3,6-diazabicyclo[3.2.1]octane
CID 105427520
(2S,4R)-2,4-dicyclopropylpyrrolidine
CID 92569047
(4R)-5-(cyclopentylmethyl)bicyclo[2.1.1]hexane
CID 158852115
7-(2-methylpropoxy)-2-azabicyclo[2.2.1]heptane
CID 131652458
(1S,4S)-2-azabicyclo[2.1.0]pentane
CID 29082085
(1R,4R)-2-azabicyclo[2.1.0]pentane
CID 29082087
3-(cyclopropylmethyl)azetidine
CID 62314893
(1S,4R,7R)-2-azabicyclo[2.2.1]heptane-7-carboxylic acid
CID 74892078
7-(2-methylpropoxy)-2-azabicyclo[2.2.1]heptane;2,2,2-trifluoroacetic acid
CID 155851019

Frequently Asked Questions

What is the IUPAC name of (1S,4S,5R,6S)-6-(cyclopropylmethyl)-5-fluoro-2-azabicyclo[2.2.2]octane?
The IUPAC name of (1S,4S,5R,6S)-6-(cyclopropylmethyl)-5-fluoro-2-azabicyclo[2.2.2]octane (CID 166820635) is (1S,4S,5R,6S)-6-(cyclopropylmethyl)-5-fluoro-2-azabicyclo[2.2.2]octane.
What is the SMILES notation for (1S,4S,5R,6S)-6-(cyclopropylmethyl)-5-fluoro-2-azabicyclo[2.2.2]octane?
The canonical SMILES for (1S,4S,5R,6S)-6-(cyclopropylmethyl)-5-fluoro-2-azabicyclo[2.2.2]octane is F[C@@H]1[C@H]2CC[C@H](NC2)[C@@H]1CC1CC1.
What is the InChIKey of (1S,4S,5R,6S)-6-(cyclopropylmethyl)-5-fluoro-2-azabicyclo[2.2.2]octane?
The InChIKey is JDVSPFMPIVJERF-XWLWVQCSSA-N. The full InChI is InChI=1S/C11H18FN/c12-11-8-3-4-10(13-6-8)9(11)5-7-1-2-7/h7-11,13H,1-6H2/t8-,9-,10-,11+/m0/s1.
What are the key properties of (1S,4S,5R,6S)-6-(cyclopropylmethyl)-5-fluoro-2-azabicyclo[2.2.2]octane?
(1S,4S,5R,6S)-6-(cyclopropylmethyl)-5-fluoro-2-azabicyclo[2.2.2]octane has a molecular weight of 183.27 g/mol, XLogP of 2.12, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,5R,6S)-6-(cyclopropylmethyl)-5-fluoro-2-azabicyclo[2.2.2]octane is sourced from PubChem (CID 166820635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).