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

C20H32N2O3 — CID 70709993

IUPAC1-[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]-2-methyl-2-phenylpropan-1-one
SMILESCOCCN(C)C[C@@H]1CN(C(=O)C(C)(C)c2ccccc2)C[C@@H]1CO
InChIInChI=1S/C20H32N2O3/c1-20(2,18-8-6-5-7-9-18)19(24)22-13-16(17(14-22)15-23)12-21(3)10-11-25-4/h5-9,16-17,23H,10-15H2,1-4H3/t16-,17-/m1/s1
InChIKeyPOOJGIDYEOFADX-IAGOWNOFSA-N
MW348.49 g/mol
LogP1.61
Rot. Bonds8

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

1-[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]-2-methyl-2-phenylpropan-1-one (PubChem CID 70709993) has the molecular formula C20H32N2O3 and a molecular weight of 348.49 g/mol. Its IUPAC name is 1-[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]-2-methyl-2-phenylpropan-1-one.

Molecular Properties

Compound Name1-[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]-2-methyl-2-phenylpropan-1-one
PubChem CID70709993
Molecular FormulaC20H32N2O3
Molecular Weight348.49 g/mol
Exact Mass348.24
IUPAC Name1-[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]-2-methyl-2-phenylpropan-1-one
SMILESCOCCN(C)C[C@@H]1CN(C(=O)C(C)(C)c2ccccc2)C[C@@H]1CO
InChIInChI=1S/C20H32N2O3/c1-20(2,18-8-6-5-7-9-18)19(24)22-13-16(17(14-22)15-23)12-21(3)10-11-25-4/h5-9,16-17,23H,10-15H2,1-4H3/t16-,17-/m1/s1
InChIKeyPOOJGIDYEOFADX-IAGOWNOFSA-N
XLogP1.61
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.49
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]-2-methyl-2-phenylpropan-1-one?
The IUPAC name of 1-[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]-2-methyl-2-phenylpropan-1-one (CID 70709993) is 1-[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]-2-methyl-2-phenylpropan-1-one.
What is the SMILES notation for 1-[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]-2-methyl-2-phenylpropan-1-one?
The canonical SMILES for 1-[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]-2-methyl-2-phenylpropan-1-one is COCCN(C)C[C@@H]1CN(C(=O)C(C)(C)c2ccccc2)C[C@@H]1CO.
What is the InChIKey of 1-[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]-2-methyl-2-phenylpropan-1-one?
The InChIKey is POOJGIDYEOFADX-IAGOWNOFSA-N. The full InChI is InChI=1S/C20H32N2O3/c1-20(2,18-8-6-5-7-9-18)19(24)22-13-16(17(14-22)15-23)12-21(3)10-11-25-4/h5-9,16-17,23H,10-15H2,1-4H3/t16-,17-/m1/s1.
What are the key properties of 1-[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]-2-methyl-2-phenylpropan-1-one?
1-[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]-2-methyl-2-phenylpropan-1-one has a molecular weight of 348.49 g/mol, XLogP of 1.61, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]-2-methyl-2-phenylpropan-1-one is sourced from PubChem (CID 70709993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).