(1S,5R)-8-propyl-8-azabicyclo[3.2.1]octane-3-carbonitrile

C11H18N2 — CID 70026794

IUPAC(1S,5R)-8-propyl-8-azabicyclo[3.2.1]octane-3-carbonitrile
SMILESCCCN1[C@@H]2CC[C@H]1CC(C#N)C2
InChIInChI=1S/C11H18N2/c1-2-5-13-10-3-4-11(13)7-9(6-10)8-12/h9-11H,2-7H2,1H3/t9?,10-,11+
InChIKeyNEQMDFHWLMWKTF-FGWVZKOKSA-N
MW178.28 g/mol
LogP2.16
Rot. Bonds2

About (1S,5R)-8-propyl-8-azabicyclo[3.2.1]octane-3-carbonitrile

(1S,5R)-8-propyl-8-azabicyclo[3.2.1]octane-3-carbonitrile (PubChem CID 70026794) has the molecular formula C11H18N2 and a molecular weight of 178.28 g/mol. Its IUPAC name is (1S,5R)-8-propyl-8-azabicyclo[3.2.1]octane-3-carbonitrile.

Molecular Properties

Compound Name(1S,5R)-8-propyl-8-azabicyclo[3.2.1]octane-3-carbonitrile
PubChem CID70026794
Molecular FormulaC11H18N2
Molecular Weight178.28 g/mol
Exact Mass178.15
IUPAC Name(1S,5R)-8-propyl-8-azabicyclo[3.2.1]octane-3-carbonitrile
SMILESCCCN1[C@@H]2CC[C@H]1CC(C#N)C2
InChIInChI=1S/C11H18N2/c1-2-5-13-10-3-4-11(13)7-9(6-10)8-12/h9-11H,2-7H2,1H3/t9?,10-,11+
InChIKeyNEQMDFHWLMWKTF-FGWVZKOKSA-N
XLogP2.16
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.28
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

8-Methyl-8-azabicyclo[3.2.1]octane-3-carbonitrile
CID 557623
Octahydroindolizine-7-carbonitrile
CID 22931215
Cyanotropane
CID 69529177
Methyl tropane
CID 69546563
(1R,5S)-8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octane-3-carbonitrile
CID 11127723
3-Cyano-8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octane
CID 15430828
3-Cyano-8-(2,2-difluoroethyl)-8-azabicyclo-[3.2.1]octane
CID 53952369
2-Methyl-8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octane-3-carbonitrile
CID 57013979
2-Fluoro-3,8-dimethyl-8-azabicyclo[3.2.1]octane
CID 118234178
(1R,5S)-8-(2-fluoroethyl)-3-methyl-8-azabicyclo[3.2.1]octane
CID 121337294
3-(Fluoromethyl)-8-methyl-8-azabicyclo[3.2.1]octane
CID 122462537
6-Fluoro-3,8-dimethyl-8-azabicyclo[3.2.1]octane
CID 123441317

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-8-propyl-8-azabicyclo[3.2.1]octane-3-carbonitrile?
The IUPAC name of (1S,5R)-8-propyl-8-azabicyclo[3.2.1]octane-3-carbonitrile (CID 70026794) is (1S,5R)-8-propyl-8-azabicyclo[3.2.1]octane-3-carbonitrile.
What is the SMILES notation for (1S,5R)-8-propyl-8-azabicyclo[3.2.1]octane-3-carbonitrile?
The canonical SMILES for (1S,5R)-8-propyl-8-azabicyclo[3.2.1]octane-3-carbonitrile is CCCN1[C@@H]2CC[C@H]1CC(C#N)C2.
What is the InChIKey of (1S,5R)-8-propyl-8-azabicyclo[3.2.1]octane-3-carbonitrile?
The InChIKey is NEQMDFHWLMWKTF-FGWVZKOKSA-N. The full InChI is InChI=1S/C11H18N2/c1-2-5-13-10-3-4-11(13)7-9(6-10)8-12/h9-11H,2-7H2,1H3/t9?,10-,11+.
What are the key properties of (1S,5R)-8-propyl-8-azabicyclo[3.2.1]octane-3-carbonitrile?
(1S,5R)-8-propyl-8-azabicyclo[3.2.1]octane-3-carbonitrile has a molecular weight of 178.28 g/mol, XLogP of 2.16, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-8-propyl-8-azabicyclo[3.2.1]octane-3-carbonitrile is sourced from PubChem (CID 70026794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).