3-[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidine-1-carbonyl]benzonitrile

C18H25N3O3 — CID 72860353

IUPAC3-[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidine-1-carbonyl]benzonitrile
SMILESCOCCN(C)C[C@@H]1CN(C(=O)c2cccc(C#N)c2)C[C@@H]1CO
InChIInChI=1S/C18H25N3O3/c1-20(6-7-24-2)10-16-11-21(12-17(16)13-22)18(23)15-5-3-4-14(8-15)9-19/h3-5,8,16-17,22H,6-7,10-13H2,1-2H3/t16-,17-/m1/s1
InChIKeyHKAOTEMOJQTMRY-IAGOWNOFSA-N
MW331.42 g/mol
LogP0.82
Rot. Bonds7

About 3-[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidine-1-carbonyl]benzonitrile

3-[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidine-1-carbonyl]benzonitrile (PubChem CID 72860353) has the molecular formula C18H25N3O3 and a molecular weight of 331.42 g/mol. Its IUPAC name is 3-[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidine-1-carbonyl]benzonitrile.

Molecular Properties

Compound Name3-[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidine-1-carbonyl]benzonitrile
PubChem CID72860353
Molecular FormulaC18H25N3O3
Molecular Weight331.42 g/mol
Exact Mass331.19
IUPAC Name3-[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidine-1-carbonyl]benzonitrile
SMILESCOCCN(C)C[C@@H]1CN(C(=O)c2cccc(C#N)c2)C[C@@H]1CO
InChIInChI=1S/C18H25N3O3/c1-20(6-7-24-2)10-16-11-21(12-17(16)13-22)18(23)15-5-3-4-14(8-15)9-19/h3-5,8,16-17,22H,6-7,10-13H2,1-2H3/t16-,17-/m1/s1
InChIKeyHKAOTEMOJQTMRY-IAGOWNOFSA-N
XLogP0.82
TPSA76.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidine-1-carbonyl]benzonitrile with MolForge

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Related Compounds

N-{1-[(3-Cyanophenyl)methyl]-4-(hydroxymethyl)pyrrolidin-3-YL}benzamide
CID 110202561
3-cyano-N-methyl-N-[3-(tetrahydrofuran-2-yl)propyl]benzamide
CID 56740286
[(3R*,4R*)-1-(2,6-dimethylbenzoyl)-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
CID 70704807
[(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*)-1-(3-chlorobenzoyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-3-yl)methanol
CID 70729359
1-(3-{[(3R*,4R*)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]carbonyl}phenyl)ethanone
CID 70734187
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 3-[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidine-1-carbonyl]benzonitrile?
The IUPAC name of 3-[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidine-1-carbonyl]benzonitrile (CID 72860353) is 3-[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidine-1-carbonyl]benzonitrile.
What is the SMILES notation for 3-[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidine-1-carbonyl]benzonitrile?
The canonical SMILES for 3-[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidine-1-carbonyl]benzonitrile is COCCN(C)C[C@@H]1CN(C(=O)c2cccc(C#N)c2)C[C@@H]1CO.
What is the InChIKey of 3-[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidine-1-carbonyl]benzonitrile?
The InChIKey is HKAOTEMOJQTMRY-IAGOWNOFSA-N. The full InChI is InChI=1S/C18H25N3O3/c1-20(6-7-24-2)10-16-11-21(12-17(16)13-22)18(23)15-5-3-4-14(8-15)9-19/h3-5,8,16-17,22H,6-7,10-13H2,1-2H3/t16-,17-/m1/s1.
What are the key properties of 3-[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidine-1-carbonyl]benzonitrile?
3-[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidine-1-carbonyl]benzonitrile has a molecular weight of 331.42 g/mol, XLogP of 0.82, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidine-1-carbonyl]benzonitrile is sourced from PubChem (CID 72860353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).