2-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidine-1-carbonyl]benzonitrile

C19H25N3O2 — CID 70723821

IUPAC2-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidine-1-carbonyl]benzonitrile
SMILESN#Cc1ccccc1C(=O)N1C[C@@H](CN2CCCCC2)[C@@H](CO)C1
InChIInChI=1S/C19H25N3O2/c20-10-15-6-2-3-7-18(15)19(24)22-12-16(17(13-22)14-23)11-21-8-4-1-5-9-21/h2-3,6-7,16-17,23H,1,4-5,8-9,11-14H2/t16-,17-/m1/s1
InChIKeyDMPQWXXJJJYOTR-IAGOWNOFSA-N
MW327.43 g/mol
LogP1.72
Rot. Bonds4

About 2-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidine-1-carbonyl]benzonitrile

2-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidine-1-carbonyl]benzonitrile (PubChem CID 70723821) has the molecular formula C19H25N3O2 and a molecular weight of 327.43 g/mol. Its IUPAC name is 2-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidine-1-carbonyl]benzonitrile.

Molecular Properties

Compound Name2-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidine-1-carbonyl]benzonitrile
PubChem CID70723821
Molecular FormulaC19H25N3O2
Molecular Weight327.43 g/mol
Exact Mass327.19
IUPAC Name2-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidine-1-carbonyl]benzonitrile
SMILESN#Cc1ccccc1C(=O)N1C[C@@H](CN2CCCCC2)[C@@H](CO)C1
InChIInChI=1S/C19H25N3O2/c20-10-15-6-2-3-7-18(15)19(24)22-12-16(17(13-22)14-23)11-21-8-4-1-5-9-21/h2-3,6-7,16-17,23H,1,4-5,8-9,11-14H2/t16-,17-/m1/s1
InChIKeyDMPQWXXJJJYOTR-IAGOWNOFSA-N
XLogP1.72
TPSA67.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidine-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

4-Piperidinemethanol, 1-benzoyl-
CID 10262870
(3'R*,4'R*)-1'-(2-methylbenzoyl)-1,4'-bipiperidine-3',4-diol
CID 26394591
[(3R*,4R*)-1-(2,6-dimethylbenzoyl)-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
CID 70704807
[(3R*,4R*)-1-(4-fluoro-2-methylbenzoyl)-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol
CID 70704866
{(3R*,4R*)-4-(piperidin-1-ylmethyl)-1-[4-(trifluoromethyl)benzoyl]pyrrolidin-3-yl}methanol
CID 70714436
[(3R*,4R*)-4-{[(2-methoxyethyl)(methyl)amino]methyl}-1-(4-methylbenzoyl)pyrrolidin-3-yl]methanol
CID 70722326
[(3R*,4R*)-1-(3-fluorobenzoyl)-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol
CID 70724787
{(3R*,4R*)-4-(morpholin-4-ylmethyl)-1-[2-(trifluoromethyl)benzoyl]pyrrolidin-3-yl}methanol
CID 70729877
2-{[(3R*,4R*)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]carbonyl}benzonitrile
CID 70745437
[(3R*,4R*)-1-(2-ethylbenzoyl)-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
CID 70748966
1-(4-{[(3R*,4R*)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]carbonyl}phenyl)ethanone
CID 70760836
[(3R*,4R*)-1-(5-fluoro-2-methylbenzoyl)-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
CID 70762234

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidine-1-carbonyl]benzonitrile?
The IUPAC name of 2-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidine-1-carbonyl]benzonitrile (CID 70723821) is 2-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidine-1-carbonyl]benzonitrile.
What is the SMILES notation for 2-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidine-1-carbonyl]benzonitrile?
The canonical SMILES for 2-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidine-1-carbonyl]benzonitrile is N#Cc1ccccc1C(=O)N1C[C@@H](CN2CCCCC2)[C@@H](CO)C1.
What is the InChIKey of 2-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidine-1-carbonyl]benzonitrile?
The InChIKey is DMPQWXXJJJYOTR-IAGOWNOFSA-N. The full InChI is InChI=1S/C19H25N3O2/c20-10-15-6-2-3-7-18(15)19(24)22-12-16(17(13-22)14-23)11-21-8-4-1-5-9-21/h2-3,6-7,16-17,23H,1,4-5,8-9,11-14H2/t16-,17-/m1/s1.
What are the key properties of 2-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidine-1-carbonyl]benzonitrile?
2-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidine-1-carbonyl]benzonitrile has a molecular weight of 327.43 g/mol, XLogP of 1.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidine-1-carbonyl]benzonitrile is sourced from PubChem (CID 70723821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).