[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]-(3-methylphenyl)methanone

C18H28N2O3 — CID 70714550

IUPAC[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]-(3-methylphenyl)methanone
SMILESCOCCN(C)C[C@@H]1CN(C(=O)c2cccc(C)c2)C[C@@H]1CO
InChIInChI=1S/C18H28N2O3/c1-14-5-4-6-15(9-14)18(22)20-11-16(17(12-20)13-21)10-19(2)7-8-23-3/h4-6,9,16-17,21H,7-8,10-13H2,1-3H3/t16-,17-/m1/s1
InChIKeyBXIIJCMZRFVWQA-IAGOWNOFSA-N
MW320.43 g/mol
LogP1.25
Rot. Bonds7

About [(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]-(3-methylphenyl)methanone

[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]-(3-methylphenyl)methanone (PubChem CID 70714550) has the molecular formula C18H28N2O3 and a molecular weight of 320.43 g/mol. Its IUPAC name is [(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]-(3-methylphenyl)methanone.

Molecular Properties

Compound Name[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]-(3-methylphenyl)methanone
PubChem CID70714550
Molecular FormulaC18H28N2O3
Molecular Weight320.43 g/mol
Exact Mass320.21
IUPAC Name[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]-(3-methylphenyl)methanone
SMILESCOCCN(C)C[C@@H]1CN(C(=O)c2cccc(C)c2)C[C@@H]1CO
InChIInChI=1S/C18H28N2O3/c1-14-5-4-6-15(9-14)18(22)20-11-16(17(12-20)13-21)10-19(2)7-8-23-3/h4-6,9,16-17,21H,7-8,10-13H2,1-3H3/t16-,17-/m1/s1
InChIKeyBXIIJCMZRFVWQA-IAGOWNOFSA-N
XLogP1.25
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]-(3-methylphenyl)methanone with MolForge

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Related Compounds

5-[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidine-1-carbonyl]-1H-pyridin-2-one
CID 72920843
[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]-(5-methylthiophen-2-yl)methanone
CID 70749653
[(3R,4R)-3-[[2-(dimethylamino)ethyl-methylamino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(3-fluorophenyl)methanone
CID 70711935
(2,3-dimethyl-1H-indol-7-yl)-[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]methanone
CID 70705959
[3-(difluoromethoxy)phenyl]-[(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 70728998
[(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 70734585
[3-[[2-(dimethylamino)ethyl-methylamino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(3-hydroxy-4-methylphenyl)methanone
CID 78086880
[(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(2-hydroxy-4-methylphenyl)methanone
CID 72884687
5-[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidine-1-carbonyl]-1-methylpyrimidine-2,4-dione
CID 70783049
cycloheptyl-[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]methanone
CID 72915518
[(3R,4R)-4-[[2-methoxyethyl(methyl)amino]methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]methanol
CID 70777752
2-[2-[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]-2-oxoethyl]phthalazin-1-one
CID 72915986

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]-(3-methylphenyl)methanone?
The IUPAC name of [(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]-(3-methylphenyl)methanone (CID 70714550) is [(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]-(3-methylphenyl)methanone.
What is the SMILES notation for [(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]-(3-methylphenyl)methanone?
The canonical SMILES for [(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]-(3-methylphenyl)methanone is COCCN(C)C[C@@H]1CN(C(=O)c2cccc(C)c2)C[C@@H]1CO.
What is the InChIKey of [(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]-(3-methylphenyl)methanone?
The InChIKey is BXIIJCMZRFVWQA-IAGOWNOFSA-N. The full InChI is InChI=1S/C18H28N2O3/c1-14-5-4-6-15(9-14)18(22)20-11-16(17(12-20)13-21)10-19(2)7-8-23-3/h4-6,9,16-17,21H,7-8,10-13H2,1-3H3/t16-,17-/m1/s1.
What are the key properties of [(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]-(3-methylphenyl)methanone?
[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]-(3-methylphenyl)methanone has a molecular weight of 320.43 g/mol, XLogP of 1.25, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]-(3-methylphenyl)methanone is sourced from PubChem (CID 70714550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).