3-[(3R)-3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]piperidine-1-carbonyl]benzonitrile

C19H25N3O — CID 94822438

IUPAC3-[(3R)-3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]piperidine-1-carbonyl]benzonitrile
SMILESC[C@@H]1CC[C@@H](C)N1[C@@H]1CCCN(C(=O)c2cccc(C#N)c2)C1
InChIInChI=1S/C19H25N3O/c1-14-8-9-15(2)22(14)18-7-4-10-21(13-18)19(23)17-6-3-5-16(11-17)12-20/h3,5-6,11,14-15,18H,4,7-10,13H2,1-2H3/t14-,15-,18-/m1/s1
InChIKeyQLWNQKXBVTWZEX-IIDMSEBBSA-N
MW311.43 g/mol
LogP3.04
Rot. Bonds2

About 3-[(3R)-3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]piperidine-1-carbonyl]benzonitrile

3-[(3R)-3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]piperidine-1-carbonyl]benzonitrile (PubChem CID 94822438) has the molecular formula C19H25N3O and a molecular weight of 311.43 g/mol. Its IUPAC name is 3-[(3R)-3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]piperidine-1-carbonyl]benzonitrile.

Molecular Properties

Compound Name3-[(3R)-3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]piperidine-1-carbonyl]benzonitrile
PubChem CID94822438
Molecular FormulaC19H25N3O
Molecular Weight311.43 g/mol
Exact Mass311.20
IUPAC Name3-[(3R)-3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]piperidine-1-carbonyl]benzonitrile
SMILESC[C@@H]1CC[C@@H](C)N1[C@@H]1CCCN(C(=O)c2cccc(C#N)c2)C1
InChIInChI=1S/C19H25N3O/c1-14-8-9-15(2)22(14)18-7-4-10-21(13-18)19(23)17-6-3-5-16(11-17)12-20/h3,5-6,11,14-15,18H,4,7-10,13H2,1-2H3/t14-,15-,18-/m1/s1
InChIKeyQLWNQKXBVTWZEX-IIDMSEBBSA-N
XLogP3.04
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.43
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-[(3R)-3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]piperidine-1-carbonyl]benzonitrile 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-[3-(methoxymethyl)piperidine-1-carbonyl]benzonitrile
CID 90504865
3-(3-piperidin-1-ylpyrrolidine-1-carbonyl)benzonitrile
CID 63515337
3-(4-ethyl-3-methylpiperazine-1-carbonyl)benzonitrile
CID 63621797
3-(3-ethylpyrrolidine-1-carbonyl)benzonitrile
CID 112697926
3-(8-propan-2-yl-3,8-diazabicyclo[3.2.1]octane-3-carbonyl)benzonitrile
CID 131657094
(2S)-N-[3-[(3S)-3-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]piperidine-1-carbonyl]phenyl]oxolane-2-carboxamide
CID 124814920
(2S)-N-[3-[(3R)-3-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]piperidine-1-carbonyl]phenyl]oxolane-2-carboxamide
CID 52514050
3-[(2S)-2-methylpiperidine-1-carbonyl]benzonitrile
CID 2553523
3-[4-[2-[(2R,5S)-2,5-dimethylpyrrolidin-1-yl]ethyl]piperazine-1-carbonyl]benzonitrile
CID 95289850
3-[(3R)-3-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]piperidin-1-yl]sulfonylbenzonitrile
CID 94818098
3-(4-hydroxypiperidine-1-carbonyl)benzonitrile
CID 24690177
3-(4-piperidin-1-ylpiperidine-1-carbonyl)benzonitrile
CID 51090890

Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]piperidine-1-carbonyl]benzonitrile?
The IUPAC name of 3-[(3R)-3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]piperidine-1-carbonyl]benzonitrile (CID 94822438) is 3-[(3R)-3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]piperidine-1-carbonyl]benzonitrile.
What is the SMILES notation for 3-[(3R)-3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]piperidine-1-carbonyl]benzonitrile?
The canonical SMILES for 3-[(3R)-3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]piperidine-1-carbonyl]benzonitrile is C[C@@H]1CC[C@@H](C)N1[C@@H]1CCCN(C(=O)c2cccc(C#N)c2)C1.
What is the InChIKey of 3-[(3R)-3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]piperidine-1-carbonyl]benzonitrile?
The InChIKey is QLWNQKXBVTWZEX-IIDMSEBBSA-N. The full InChI is InChI=1S/C19H25N3O/c1-14-8-9-15(2)22(14)18-7-4-10-21(13-18)19(23)17-6-3-5-16(11-17)12-20/h3,5-6,11,14-15,18H,4,7-10,13H2,1-2H3/t14-,15-,18-/m1/s1.
What are the key properties of 3-[(3R)-3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]piperidine-1-carbonyl]benzonitrile?
3-[(3R)-3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]piperidine-1-carbonyl]benzonitrile has a molecular weight of 311.43 g/mol, XLogP of 3.04, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R)-3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]piperidine-1-carbonyl]benzonitrile is sourced from PubChem (CID 94822438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).