3-[(3R,4R)-3-[tert-butyl(methyl)amino]-4-methylpiperidin-1-yl]-3-oxopropanenitrile

C14H25N3O — CID 171457642

IUPAC3-[(3R,4R)-3-[tert-butyl(methyl)amino]-4-methylpiperidin-1-yl]-3-oxopropanenitrile
SMILESC[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)C(C)(C)C
InChIInChI=1S/C14H25N3O/c1-11-7-9-17(13(18)6-8-15)10-12(11)16(5)14(2,3)4/h11-12H,6-7,9-10H2,1-5H3/t11-,12+/m1/s1
InChIKeyMGVCCPGQNGHGAS-NEPJUHHUSA-N
MW251.37 g/mol
LogP1.87
Rot. Bonds2

About 3-[(3R,4R)-3-[tert-butyl(methyl)amino]-4-methylpiperidin-1-yl]-3-oxopropanenitrile

3-[(3R,4R)-3-[tert-butyl(methyl)amino]-4-methylpiperidin-1-yl]-3-oxopropanenitrile (PubChem CID 171457642) has the molecular formula C14H25N3O and a molecular weight of 251.37 g/mol. Its IUPAC name is 3-[(3R,4R)-3-[tert-butyl(methyl)amino]-4-methylpiperidin-1-yl]-3-oxopropanenitrile.

Molecular Properties

Compound Name3-[(3R,4R)-3-[tert-butyl(methyl)amino]-4-methylpiperidin-1-yl]-3-oxopropanenitrile
PubChem CID171457642
Molecular FormulaC14H25N3O
Molecular Weight251.37 g/mol
Exact Mass251.20
IUPAC Name3-[(3R,4R)-3-[tert-butyl(methyl)amino]-4-methylpiperidin-1-yl]-3-oxopropanenitrile
SMILESC[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)C(C)(C)C
InChIInChI=1S/C14H25N3O/c1-11-7-9-17(13(18)6-8-15)10-12(11)16(5)14(2,3)4/h11-12H,6-7,9-10H2,1-5H3/t11-,12+/m1/s1
InChIKeyMGVCCPGQNGHGAS-NEPJUHHUSA-N
XLogP1.87
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.37
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-[(3R,4R)-3-[tert-butyl(methyl)amino]-4-methylpiperidin-1-yl]-3-oxopropanenitrile 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

3-[(3R,4R)-3-(dimethylamino)-4-methylpiperidin-1-yl]-3-oxopropanenitrile
CID 58332184
3-(3-hydroxy-4-methylpiperidin-1-yl)-3-oxopropanenitrile
CID 104920596
3-[(3R,4R)-3-[(5,6-diaminopyrimidin-4-yl)-methylamino]-4-methylpiperidin-1-yl]-3-oxopropanenitrile
CID 67965311
[1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]carbamic acid
CID 70922025
3-[4-methyl-3-[methyl(pyrazolo[1,5-a]pyrimidin-7-yl)amino]piperidin-1-yl]-3-oxopropanenitrile
CID 75060858
3-[(3R,4R)-3-[6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl(methyl)amino]-4-methylpiperidin-1-yl]-3-oxopropanenitrile
CID 67965295
3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-oxopropanenitrile
CID 43620418
3-[4-methyl-3-[methyl-(2-oxo-1,3,7,7a-tetrahydropyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile
CID 91179541
methane;3-[(4R)-4-methyl-3-[methyl(1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile
CID 159108542
bis(carbon dioxide);2-hydroxy-2-methylpropanoic acid;3-[(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile
CID 159719643
4-[[(4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile
CID 166943269
3-[3-[(2-amino-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-methylamino]-4-methylpiperidin-1-yl]-3-oxopropanenitrile
CID 75060862

Frequently Asked Questions

What is the IUPAC name of 3-[(3R,4R)-3-[tert-butyl(methyl)amino]-4-methylpiperidin-1-yl]-3-oxopropanenitrile?
The IUPAC name of 3-[(3R,4R)-3-[tert-butyl(methyl)amino]-4-methylpiperidin-1-yl]-3-oxopropanenitrile (CID 171457642) is 3-[(3R,4R)-3-[tert-butyl(methyl)amino]-4-methylpiperidin-1-yl]-3-oxopropanenitrile.
What is the SMILES notation for 3-[(3R,4R)-3-[tert-butyl(methyl)amino]-4-methylpiperidin-1-yl]-3-oxopropanenitrile?
The canonical SMILES for 3-[(3R,4R)-3-[tert-butyl(methyl)amino]-4-methylpiperidin-1-yl]-3-oxopropanenitrile is C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)C(C)(C)C.
What is the InChIKey of 3-[(3R,4R)-3-[tert-butyl(methyl)amino]-4-methylpiperidin-1-yl]-3-oxopropanenitrile?
The InChIKey is MGVCCPGQNGHGAS-NEPJUHHUSA-N. The full InChI is InChI=1S/C14H25N3O/c1-11-7-9-17(13(18)6-8-15)10-12(11)16(5)14(2,3)4/h11-12H,6-7,9-10H2,1-5H3/t11-,12+/m1/s1.
What are the key properties of 3-[(3R,4R)-3-[tert-butyl(methyl)amino]-4-methylpiperidin-1-yl]-3-oxopropanenitrile?
3-[(3R,4R)-3-[tert-butyl(methyl)amino]-4-methylpiperidin-1-yl]-3-oxopropanenitrile has a molecular weight of 251.37 g/mol, XLogP of 1.87, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R,4R)-3-[tert-butyl(methyl)amino]-4-methylpiperidin-1-yl]-3-oxopropanenitrile is sourced from PubChem (CID 171457642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).