(2-chloro-6-fluorophenyl)-[(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methanone

C16H22ClFN2O3 — CID 70750259

IUPAC(2-chloro-6-fluorophenyl)-[(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methanone
SMILESCN(CCO)C[C@@H]1CN(C(=O)c2c(F)cccc2Cl)C[C@@H]1CO
InChIInChI=1S/C16H22ClFN2O3/c1-19(5-6-21)7-11-8-20(9-12(11)10-22)16(23)15-13(17)3-2-4-14(15)18/h2-4,11-12,21-22H,5-10H2,1H3/t11-,12-/m1/s1
InChIKeyGGAXUYFVGSHUES-VXGBXAGGSA-N
MW344.81 g/mol
LogP1.08
Rot. Bonds6

About (2-chloro-6-fluorophenyl)-[(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methanone

(2-chloro-6-fluorophenyl)-[(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methanone (PubChem CID 70750259) has the molecular formula C16H22ClFN2O3 and a molecular weight of 344.81 g/mol. Its IUPAC name is (2-chloro-6-fluorophenyl)-[(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(2-chloro-6-fluorophenyl)-[(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methanone
PubChem CID70750259
Molecular FormulaC16H22ClFN2O3
Molecular Weight344.81 g/mol
Exact Mass344.13
IUPAC Name(2-chloro-6-fluorophenyl)-[(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methanone
SMILESCN(CCO)C[C@@H]1CN(C(=O)c2c(F)cccc2Cl)C[C@@H]1CO
InChIInChI=1S/C16H22ClFN2O3/c1-19(5-6-21)7-11-8-20(9-12(11)10-22)16(23)15-13(17)3-2-4-14(15)18/h2-4,11-12,21-22H,5-10H2,1H3/t11-,12-/m1/s1
InChIKeyGGAXUYFVGSHUES-VXGBXAGGSA-N
XLogP1.08
TPSA64.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.81
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-chloro-4-fluoro-N-propyl-N-(tetrahydro-3-furanylmethyl)benzamide
CID 91915468
5-Chloro-2-fluoro-N-[(oxolan-3-YL)methyl]-N-propylbenzamide
CID 91915473
2-Chloro-6-fluoro-N-methyl-N-[(oxan-4-YL)methyl]benzamide
CID 110752428
((3R*,4R*)-1-(3-chloro-4-fluorobenzoyl)-4-{[[2-(dimethylamino)ethyl](methyl)amino]methyl}pyrrolidin-3-yl)methanol
CID 70761605
[(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
(3S*,4S*)-1-(2-chloro-6-fluoro-3-methylbenzoyl)-4-propylpyrrolidine-3-carboxylic acid
CID 70730443
2-chloro-5-fluoro-N-(1-methyl-4-piperidyl)-N-(tetrahydro-3-furanylmethyl)benzamide
CID 71836759
1-(2-Chloro-6-fluoro-3-methylbenzoyl)-3,4,4-trimethylpyrrolidin-3-OL
CID 72862624
2-[{[(3R*,4R*)-1-[(2-chloro-6-fluorophenyl)acetyl]-4-(hydroxymethyl)-3-pyrrolidinyl]methyl}(methyl)amino]ethanol
CID 72880905
1-{[(3R*,4R*)-1-[(2-chloro-4-fluorophenyl)acetyl]-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}piperidin-4-ol
CID 72927806
((3R*,4R*)-1-(3-chloro-4-methylbenzoyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-3-yl)methanol
CID 72929950

Frequently Asked Questions

What is the IUPAC name of (2-chloro-6-fluorophenyl)-[(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of (2-chloro-6-fluorophenyl)-[(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methanone (CID 70750259) is (2-chloro-6-fluorophenyl)-[(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (2-chloro-6-fluorophenyl)-[(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for (2-chloro-6-fluorophenyl)-[(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methanone is CN(CCO)C[C@@H]1CN(C(=O)c2c(F)cccc2Cl)C[C@@H]1CO.
What is the InChIKey of (2-chloro-6-fluorophenyl)-[(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The InChIKey is GGAXUYFVGSHUES-VXGBXAGGSA-N. The full InChI is InChI=1S/C16H22ClFN2O3/c1-19(5-6-21)7-11-8-20(9-12(11)10-22)16(23)15-13(17)3-2-4-14(15)18/h2-4,11-12,21-22H,5-10H2,1H3/t11-,12-/m1/s1.
What are the key properties of (2-chloro-6-fluorophenyl)-[(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methanone?
(2-chloro-6-fluorophenyl)-[(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methanone has a molecular weight of 344.81 g/mol, XLogP of 1.08, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-6-fluorophenyl)-[(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 70750259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).