3-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]propanenitrile

C13H22N2 — CID 7859074

IUPAC3-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]propanenitrile
SMILESCC1(C)C[C@@H]2C[C@@](C)(CN2CCC#N)C1
InChIInChI=1S/C13H22N2/c1-12(2)7-11-8-13(3,9-12)10-15(11)6-4-5-14/h11H,4,6-10H2,1-3H3/t11-,13-/m1/s1
InChIKeyLUCWNPPGMFMIEZ-DGCLKSJQSA-N
MW206.33 g/mol
LogP2.80
Rot. Bonds2

About 3-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]propanenitrile

3-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]propanenitrile (PubChem CID 7859074) has the molecular formula C13H22N2 and a molecular weight of 206.33 g/mol. Its IUPAC name is 3-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]propanenitrile.

Molecular Properties

Compound Name3-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]propanenitrile
PubChem CID7859074
Molecular FormulaC13H22N2
Molecular Weight206.33 g/mol
Exact Mass206.18
IUPAC Name3-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]propanenitrile
SMILESCC1(C)C[C@@H]2C[C@@](C)(CN2CCC#N)C1
InChIInChI=1S/C13H22N2/c1-12(2)7-11-8-13(3,9-12)10-15(11)6-4-5-14/h11H,4,6-10H2,1-3H3/t11-,13-/m1/s1
InChIKeyLUCWNPPGMFMIEZ-DGCLKSJQSA-N
XLogP2.80
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.33
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 3-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]propanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1S,5S)-1,3,3-trimethyl-6-[[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]-6-azabicyclo[3.2.1]octane
CID 98126003
3-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]propanoic acid
CID 50932554
3-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]propanamide
CID 2502625
(1S,5R)-1,3,3,6-tetramethyl-6-azabicyclo[3.2.1]octane
CID 59895923
1,3,3-trimethyl-6-[[(2R)-oxiran-2-yl]methyl]-6-azabicyclo[3.2.1]octane
CID 130848658
methyl 3-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]propanoate
CID 7859072
(2S)-1-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]butan-2-ol
CID 124723853
(1R,5R)-6-[(4-chlorophenyl)methyl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane
CID 50937998
(1S,5R)-6-[(1,4-dimethylpyrazol-5-yl)methyl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane
CID 77086156
(1S,5S)-1,3,3-trimethyl-6-[(4-nitrophenyl)methyl]-6-azabicyclo[3.2.1]octane
CID 98108756
1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-amine
CID 131187184
2-[[2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)acetyl]amino]acetic acid
CID 82042880

Frequently Asked Questions

What is the IUPAC name of 3-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]propanenitrile?
The IUPAC name of 3-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]propanenitrile (CID 7859074) is 3-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]propanenitrile.
What is the SMILES notation for 3-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]propanenitrile?
The canonical SMILES for 3-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]propanenitrile is CC1(C)C[C@@H]2C[C@@](C)(CN2CCC#N)C1.
What is the InChIKey of 3-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]propanenitrile?
The InChIKey is LUCWNPPGMFMIEZ-DGCLKSJQSA-N. The full InChI is InChI=1S/C13H22N2/c1-12(2)7-11-8-13(3,9-12)10-15(11)6-4-5-14/h11H,4,6-10H2,1-3H3/t11-,13-/m1/s1.
What are the key properties of 3-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]propanenitrile?
3-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]propanenitrile has a molecular weight of 206.33 g/mol, XLogP of 2.80, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]propanenitrile is sourced from PubChem (CID 7859074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).