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

C18H23N3O3 — CID 72859119

IUPAC2-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidine-1-carbonyl]benzonitrile
SMILESN#Cc1ccccc1C(=O)N1C[C@@H](CN2CCOCC2)[C@@H](CO)C1
InChIInChI=1S/C18H23N3O3/c19-9-14-3-1-2-4-17(14)18(23)21-11-15(16(12-21)13-22)10-20-5-7-24-8-6-20/h1-4,15-16,22H,5-8,10-13H2/t15-,16-/m1/s1
InChIKeyUQDUMKNVUMURFE-HZPDHXFCSA-N
MW329.40 g/mol
LogP0.57
Rot. Bonds4

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

2-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidine-1-carbonyl]benzonitrile (PubChem CID 72859119) has the molecular formula C18H23N3O3 and a molecular weight of 329.40 g/mol. Its IUPAC name is 2-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidine-1-carbonyl]benzonitrile.

Molecular Properties

Compound Name2-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidine-1-carbonyl]benzonitrile
PubChem CID72859119
Molecular FormulaC18H23N3O3
Molecular Weight329.40 g/mol
Exact Mass329.17
IUPAC Name2-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidine-1-carbonyl]benzonitrile
SMILESN#Cc1ccccc1C(=O)N1C[C@@H](CN2CCOCC2)[C@@H](CO)C1
InChIInChI=1S/C18H23N3O3/c19-9-14-3-1-2-4-17(14)18(23)21-11-15(16(12-21)13-22)10-20-5-7-24-8-6-20/h1-4,15-16,22H,5-8,10-13H2/t15-,16-/m1/s1
InChIKeyUQDUMKNVUMURFE-HZPDHXFCSA-N
XLogP0.57
TPSA76.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-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

2-(2-Cyanophenyl)benzoic acid morpholide
CID 14794066
[(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
2-{[(3R*,4R*)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]carbonyl}benzonitrile
CID 70723821
[(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
[(3R*,4R*)-1-(5-fluoro-2-methylbenzoyl)-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
CID 70762234
3-fluoro-5-[((3R*,4R*)-3-(hydroxymethyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}-1-pyrrolidinyl)carbonyl]benzonitrile
CID 72843291

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidine-1-carbonyl]benzonitrile?
The IUPAC name of 2-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidine-1-carbonyl]benzonitrile (CID 72859119) is 2-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidine-1-carbonyl]benzonitrile.
What is the SMILES notation for 2-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidine-1-carbonyl]benzonitrile?
The canonical SMILES for 2-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidine-1-carbonyl]benzonitrile is N#Cc1ccccc1C(=O)N1C[C@@H](CN2CCOCC2)[C@@H](CO)C1.
What is the InChIKey of 2-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidine-1-carbonyl]benzonitrile?
The InChIKey is UQDUMKNVUMURFE-HZPDHXFCSA-N. The full InChI is InChI=1S/C18H23N3O3/c19-9-14-3-1-2-4-17(14)18(23)21-11-15(16(12-21)13-22)10-20-5-7-24-8-6-20/h1-4,15-16,22H,5-8,10-13H2/t15-,16-/m1/s1.
What are the key properties of 2-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidine-1-carbonyl]benzonitrile?
2-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidine-1-carbonyl]benzonitrile has a molecular weight of 329.40 g/mol, XLogP of 0.57, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidine-1-carbonyl]benzonitrile is sourced from PubChem (CID 72859119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).