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

C17H24ClFN2O3 — CID 70746622

IUPAC(3-chloro-4-fluorophenyl)-[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]methanone
SMILESCOCCN(C)C[C@@H]1CN(C(=O)c2ccc(F)c(Cl)c2)C[C@@H]1CO
InChIInChI=1S/C17H24ClFN2O3/c1-20(5-6-24-2)8-13-9-21(10-14(13)11-22)17(23)12-3-4-16(19)15(18)7-12/h3-4,7,13-14,22H,5-6,8-11H2,1-2H3/t13-,14-/m1/s1
InChIKeyQKDWVCVUNTYJFX-ZIAGYGMSSA-N
MW358.84 g/mol
LogP1.74
Rot. Bonds7

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

(3-chloro-4-fluorophenyl)-[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]methanone (PubChem CID 70746622) has the molecular formula C17H24ClFN2O3 and a molecular weight of 358.84 g/mol. Its IUPAC name is (3-chloro-4-fluorophenyl)-[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(3-chloro-4-fluorophenyl)-[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]methanone
PubChem CID70746622
Molecular FormulaC17H24ClFN2O3
Molecular Weight358.84 g/mol
Exact Mass358.15
IUPAC Name(3-chloro-4-fluorophenyl)-[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]methanone
SMILESCOCCN(C)C[C@@H]1CN(C(=O)c2ccc(F)c(Cl)c2)C[C@@H]1CO
InChIInChI=1S/C17H24ClFN2O3/c1-20(5-6-24-2)8-13-9-21(10-14(13)11-22)17(23)12-3-4-16(19)15(18)7-12/h3-4,7,13-14,22H,5-6,8-11H2,1-2H3/t13-,14-/m1/s1
InChIKeyQKDWVCVUNTYJFX-ZIAGYGMSSA-N
XLogP1.74
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.84
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3-chloro-4-fluorophenyl)-[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]methanone?
The IUPAC name of (3-chloro-4-fluorophenyl)-[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]methanone (CID 70746622) is (3-chloro-4-fluorophenyl)-[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for (3-chloro-4-fluorophenyl)-[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]methanone?
The canonical SMILES for (3-chloro-4-fluorophenyl)-[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]methanone is COCCN(C)C[C@@H]1CN(C(=O)c2ccc(F)c(Cl)c2)C[C@@H]1CO.
What is the InChIKey of (3-chloro-4-fluorophenyl)-[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]methanone?
The InChIKey is QKDWVCVUNTYJFX-ZIAGYGMSSA-N. The full InChI is InChI=1S/C17H24ClFN2O3/c1-20(5-6-24-2)8-13-9-21(10-14(13)11-22)17(23)12-3-4-16(19)15(18)7-12/h3-4,7,13-14,22H,5-6,8-11H2,1-2H3/t13-,14-/m1/s1.
What are the key properties of (3-chloro-4-fluorophenyl)-[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]methanone?
(3-chloro-4-fluorophenyl)-[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]methanone has a molecular weight of 358.84 g/mol, XLogP of 1.74, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-4-fluorophenyl)-[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 70746622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).