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

C17H26ClFN2O2 — CID 70748852

IUPAC[(3R,4R)-1-[(4-chloro-2-fluorophenyl)methyl]-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-3-yl]methanol
SMILESCOCCN(C)C[C@@H]1CN(Cc2ccc(Cl)cc2F)C[C@@H]1CO
InChIInChI=1S/C17H26ClFN2O2/c1-20(5-6-23-2)8-14-10-21(11-15(14)12-22)9-13-3-4-16(18)7-17(13)19/h3-4,7,14-15,22H,5-6,8-12H2,1-2H3/t14-,15-/m1/s1
InChIKeyIHIHMRYWYINCSS-HUUCEWRRSA-N
MW344.86 g/mol
LogP2.10
Rot. Bonds8

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

[(3R,4R)-1-[(4-chloro-2-fluorophenyl)methyl]-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-3-yl]methanol (PubChem CID 70748852) has the molecular formula C17H26ClFN2O2 and a molecular weight of 344.86 g/mol. Its IUPAC name is [(3R,4R)-1-[(4-chloro-2-fluorophenyl)methyl]-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-3-yl]methanol.

Molecular Properties

Compound Name[(3R,4R)-1-[(4-chloro-2-fluorophenyl)methyl]-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-3-yl]methanol
PubChem CID70748852
Molecular FormulaC17H26ClFN2O2
Molecular Weight344.86 g/mol
Exact Mass344.17
IUPAC Name[(3R,4R)-1-[(4-chloro-2-fluorophenyl)methyl]-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-3-yl]methanol
SMILESCOCCN(C)C[C@@H]1CN(Cc2ccc(Cl)cc2F)C[C@@H]1CO
InChIInChI=1S/C17H26ClFN2O2/c1-20(5-6-23-2)8-14-10-21(11-15(14)12-22)9-13-3-4-16(18)7-17(13)19/h3-4,7,14-15,22H,5-6,8-12H2,1-2H3/t14-,15-/m1/s1
InChIKeyIHIHMRYWYINCSS-HUUCEWRRSA-N
XLogP2.10
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.86
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(3R,4R)-1-[(4-chloro-2-fluorophenyl)methyl]-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-3-yl]methanol with MolForge

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Related Compounds

2-[[(3R,4R)-1-[(2,4-dichlorophenyl)methyl]-4-(hydroxymethyl)pyrrolidin-3-yl]methyl-methylamino]ethanol
CID 70766428
(5-chloro-2-methylphenyl)-[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]methanone
CID 70750611
[(3R,4R)-4-[[ethyl(methyl)amino]methyl]-1-[(2,3,4-trifluorophenyl)methyl]pyrrolidin-3-yl]methanol
CID 70736956
(3S,4R)-1-[(4-chloro-2-fluorophenyl)methyl]-4-(hydroxymethyl)piperidin-3-ol
CID 134714356
[(3R,4R)-4-[(dimethylamino)methyl]-1-[(2-fluorophenyl)methyl]pyrrolidin-3-yl]methanol
CID 70704457
(5-chloro-2-fluorophenyl)-[3-(hydroxymethyl)-5-[[2-methoxyethyl(methyl)amino]methyl]piperidin-1-yl]methanone
CID 156606086
[(3R,4R)-4-[[2-methoxyethyl(methyl)amino]methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]methanol
CID 70777752
[(3R,4R)-4-[(dimethylamino)methyl]-1-[(4-methoxy-2-methylphenyl)methyl]pyrrolidin-3-yl]methanol
CID 70737753
[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]-(3-methylphenyl)methanone
CID 70714550
N-[[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-3-yl]methyl]-2-methoxyethanamine
CID 114849870
[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]methanol
CID 114858032
[(3S,5R)-5-[[2-methoxyethyl(methyl)amino]methyl]-1-[(2-methylphenyl)methyl]piperidin-3-yl]methanol
CID 72883892

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-1-[(4-chloro-2-fluorophenyl)methyl]-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-3-yl]methanol?
The IUPAC name of [(3R,4R)-1-[(4-chloro-2-fluorophenyl)methyl]-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-3-yl]methanol (CID 70748852) is [(3R,4R)-1-[(4-chloro-2-fluorophenyl)methyl]-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-3-yl]methanol.
What is the SMILES notation for [(3R,4R)-1-[(4-chloro-2-fluorophenyl)methyl]-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-3-yl]methanol?
The canonical SMILES for [(3R,4R)-1-[(4-chloro-2-fluorophenyl)methyl]-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-3-yl]methanol is COCCN(C)C[C@@H]1CN(Cc2ccc(Cl)cc2F)C[C@@H]1CO.
What is the InChIKey of [(3R,4R)-1-[(4-chloro-2-fluorophenyl)methyl]-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-3-yl]methanol?
The InChIKey is IHIHMRYWYINCSS-HUUCEWRRSA-N. The full InChI is InChI=1S/C17H26ClFN2O2/c1-20(5-6-23-2)8-14-10-21(11-15(14)12-22)9-13-3-4-16(18)7-17(13)19/h3-4,7,14-15,22H,5-6,8-12H2,1-2H3/t14-,15-/m1/s1.
What are the key properties of [(3R,4R)-1-[(4-chloro-2-fluorophenyl)methyl]-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-3-yl]methanol?
[(3R,4R)-1-[(4-chloro-2-fluorophenyl)methyl]-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-3-yl]methanol has a molecular weight of 344.86 g/mol, XLogP of 2.10, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-1-[(4-chloro-2-fluorophenyl)methyl]-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-3-yl]methanol is sourced from PubChem (CID 70748852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).