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

C17H25ClN2O3 — CID 70729359

IUPAC(3-chlorophenyl)-[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]methanone
SMILESCOCCN(C)C[C@@H]1CN(C(=O)c2cccc(Cl)c2)C[C@@H]1CO
InChIInChI=1S/C17H25ClN2O3/c1-19(6-7-23-2)9-14-10-20(11-15(14)12-21)17(22)13-4-3-5-16(18)8-13/h3-5,8,14-15,21H,6-7,9-12H2,1-2H3/t14-,15-/m1/s1
InChIKeyOENOEDASZRXFEE-HUUCEWRRSA-N
MW340.85 g/mol
LogP1.60
Rot. Bonds7

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

(3-chlorophenyl)-[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]methanone (PubChem CID 70729359) has the molecular formula C17H25ClN2O3 and a molecular weight of 340.85 g/mol. Its IUPAC name is (3-chlorophenyl)-[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(3-chlorophenyl)-[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]methanone
PubChem CID70729359
Molecular FormulaC17H25ClN2O3
Molecular Weight340.85 g/mol
Exact Mass340.16
IUPAC Name(3-chlorophenyl)-[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]methanone
SMILESCOCCN(C)C[C@@H]1CN(C(=O)c2cccc(Cl)c2)C[C@@H]1CO
InChIInChI=1S/C17H25ClN2O3/c1-19(6-7-23-2)9-14-10-20(11-15(14)12-21)17(22)13-4-3-5-16(18)8-13/h3-5,8,14-15,21H,6-7,9-12H2,1-2H3/t14-,15-/m1/s1
InChIKeyOENOEDASZRXFEE-HUUCEWRRSA-N
XLogP1.60
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.85
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3-chlorophenyl)-[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]methanone?
The IUPAC name of (3-chlorophenyl)-[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]methanone (CID 70729359) is (3-chlorophenyl)-[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for (3-chlorophenyl)-[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]methanone?
The canonical SMILES for (3-chlorophenyl)-[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]methanone is COCCN(C)C[C@@H]1CN(C(=O)c2cccc(Cl)c2)C[C@@H]1CO.
What is the InChIKey of (3-chlorophenyl)-[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]methanone?
The InChIKey is OENOEDASZRXFEE-HUUCEWRRSA-N. The full InChI is InChI=1S/C17H25ClN2O3/c1-19(6-7-23-2)9-14-10-20(11-15(14)12-21)17(22)13-4-3-5-16(18)8-13/h3-5,8,14-15,21H,6-7,9-12H2,1-2H3/t14-,15-/m1/s1.
What are the key properties of (3-chlorophenyl)-[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]methanone?
(3-chlorophenyl)-[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]methanone has a molecular weight of 340.85 g/mol, XLogP of 1.60, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chlorophenyl)-[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 70729359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).