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

C17H24ClFN2O3 — CID 72880905

IUPAC2-(2-chloro-6-fluorophenyl)-1-[(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]ethanone
SMILESCN(CCO)C[C@@H]1CN(C(=O)Cc2c(F)cccc2Cl)C[C@@H]1CO
InChIInChI=1S/C17H24ClFN2O3/c1-20(5-6-22)8-12-9-21(10-13(12)11-23)17(24)7-14-15(18)3-2-4-16(14)19/h2-4,12-13,22-23H,5-11H2,1H3/t12-,13-/m1/s1
InChIKeyLDZCYBIIIJVZAO-CHWSQXEVSA-N
MW358.84 g/mol
LogP1.01
Rot. Bonds7

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

2-(2-chloro-6-fluorophenyl)-1-[(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]ethanone (PubChem CID 72880905) has the molecular formula C17H24ClFN2O3 and a molecular weight of 358.84 g/mol. Its IUPAC name is 2-(2-chloro-6-fluorophenyl)-1-[(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2-chloro-6-fluorophenyl)-1-[(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]ethanone
PubChem CID72880905
Molecular FormulaC17H24ClFN2O3
Molecular Weight358.84 g/mol
Exact Mass358.15
IUPAC Name2-(2-chloro-6-fluorophenyl)-1-[(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]ethanone
SMILESCN(CCO)C[C@@H]1CN(C(=O)Cc2c(F)cccc2Cl)C[C@@H]1CO
InChIInChI=1S/C17H24ClFN2O3/c1-20(5-6-22)8-12-9-21(10-13(12)11-23)17(24)7-14-15(18)3-2-4-16(14)19/h2-4,12-13,22-23H,5-11H2,1H3/t12-,13-/m1/s1
InChIKeyLDZCYBIIIJVZAO-CHWSQXEVSA-N
XLogP1.01
TPSA64.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.84
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-6-fluorophenyl)-1-[(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(2-chloro-6-fluorophenyl)-1-[(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]ethanone (CID 72880905) is 2-(2-chloro-6-fluorophenyl)-1-[(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(2-chloro-6-fluorophenyl)-1-[(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(2-chloro-6-fluorophenyl)-1-[(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]ethanone is CN(CCO)C[C@@H]1CN(C(=O)Cc2c(F)cccc2Cl)C[C@@H]1CO.
What is the InChIKey of 2-(2-chloro-6-fluorophenyl)-1-[(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]ethanone?
The InChIKey is LDZCYBIIIJVZAO-CHWSQXEVSA-N. The full InChI is InChI=1S/C17H24ClFN2O3/c1-20(5-6-22)8-12-9-21(10-13(12)11-23)17(24)7-14-15(18)3-2-4-16(14)19/h2-4,12-13,22-23H,5-11H2,1H3/t12-,13-/m1/s1.
What are the key properties of 2-(2-chloro-6-fluorophenyl)-1-[(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]ethanone?
2-(2-chloro-6-fluorophenyl)-1-[(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]ethanone has a molecular weight of 358.84 g/mol, XLogP of 1.01, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-6-fluorophenyl)-1-[(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 72880905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).