[(3R,4R)-3-[[2-(dimethylamino)ethyl-methylamino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(3-fluorophenyl)methanone

C18H28FN3O2 — CID 70711935

IUPAC[(3R,4R)-3-[[2-(dimethylamino)ethyl-methylamino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(3-fluorophenyl)methanone
SMILESCN(C)CCN(C)C[C@@H]1CN(C(=O)c2cccc(F)c2)C[C@@H]1CO
InChIInChI=1S/C18H28FN3O2/c1-20(2)7-8-21(3)10-15-11-22(12-16(15)13-23)18(24)14-5-4-6-17(19)9-14/h4-6,9,15-16,23H,7-8,10-13H2,1-3H3/t15-,16-/m1/s1
InChIKeyZCDIWPAZICOCMQ-HZPDHXFCSA-N
MW337.44 g/mol
LogP1.00
Rot. Bonds7

About [(3R,4R)-3-[[2-(dimethylamino)ethyl-methylamino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(3-fluorophenyl)methanone

[(3R,4R)-3-[[2-(dimethylamino)ethyl-methylamino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(3-fluorophenyl)methanone (PubChem CID 70711935) has the molecular formula C18H28FN3O2 and a molecular weight of 337.44 g/mol. Its IUPAC name is [(3R,4R)-3-[[2-(dimethylamino)ethyl-methylamino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(3-fluorophenyl)methanone.

Molecular Properties

Compound Name[(3R,4R)-3-[[2-(dimethylamino)ethyl-methylamino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(3-fluorophenyl)methanone
PubChem CID70711935
Molecular FormulaC18H28FN3O2
Molecular Weight337.44 g/mol
Exact Mass337.22
IUPAC Name[(3R,4R)-3-[[2-(dimethylamino)ethyl-methylamino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(3-fluorophenyl)methanone
SMILESCN(C)CCN(C)C[C@@H]1CN(C(=O)c2cccc(F)c2)C[C@@H]1CO
InChIInChI=1S/C18H28FN3O2/c1-20(2)7-8-21(3)10-15-11-22(12-16(15)13-23)18(24)14-5-4-6-17(19)9-14/h4-6,9,15-16,23H,7-8,10-13H2,1-3H3/t15-,16-/m1/s1
InChIKeyZCDIWPAZICOCMQ-HZPDHXFCSA-N
XLogP1.00
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.44
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(3R,4R)-3-[[2-(dimethylamino)ethyl-methylamino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(3-fluorophenyl)methanone with MolForge

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Related Compounds

[3-[[2-(dimethylamino)ethyl-methylamino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(3-hydroxy-4-methylphenyl)methanone
CID 78086880
[(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 70734585
[3-(difluoromethoxy)phenyl]-[(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 70728998
[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]-(3-methylphenyl)methanone
CID 70714550
(3-fluorophenyl)-[(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 70776681
(5-chloro-2-hydroxyphenyl)-[3-[[2-(dimethylamino)ethyl-methylamino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 78083881
1-[(3R,4R)-3-[[2-(dimethylamino)ethyl-methylamino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(3-fluoro-4-methylphenyl)ethanone
CID 72864547
3-fluoro-N-[(4R)-1-(3-fluorobenzoyl)azepan-4-yl]-N-methylbenzamide
CID 97060954
(3-fluorophenyl)-(3,4,5-trimethylpiperazin-1-yl)methanone
CID 110662297
1-[(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(2,4,6-trifluorophenyl)ethanone
CID 70753516
(4-chloro-3-methylphenyl)-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 70774783
(3-fluorophenyl)-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]methanone
CID 114778918

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-3-[[2-(dimethylamino)ethyl-methylamino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(3-fluorophenyl)methanone?
The IUPAC name of [(3R,4R)-3-[[2-(dimethylamino)ethyl-methylamino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(3-fluorophenyl)methanone (CID 70711935) is [(3R,4R)-3-[[2-(dimethylamino)ethyl-methylamino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(3-fluorophenyl)methanone.
What is the SMILES notation for [(3R,4R)-3-[[2-(dimethylamino)ethyl-methylamino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(3-fluorophenyl)methanone?
The canonical SMILES for [(3R,4R)-3-[[2-(dimethylamino)ethyl-methylamino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(3-fluorophenyl)methanone is CN(C)CCN(C)C[C@@H]1CN(C(=O)c2cccc(F)c2)C[C@@H]1CO.
What is the InChIKey of [(3R,4R)-3-[[2-(dimethylamino)ethyl-methylamino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(3-fluorophenyl)methanone?
The InChIKey is ZCDIWPAZICOCMQ-HZPDHXFCSA-N. The full InChI is InChI=1S/C18H28FN3O2/c1-20(2)7-8-21(3)10-15-11-22(12-16(15)13-23)18(24)14-5-4-6-17(19)9-14/h4-6,9,15-16,23H,7-8,10-13H2,1-3H3/t15-,16-/m1/s1.
What are the key properties of [(3R,4R)-3-[[2-(dimethylamino)ethyl-methylamino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(3-fluorophenyl)methanone?
[(3R,4R)-3-[[2-(dimethylamino)ethyl-methylamino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(3-fluorophenyl)methanone has a molecular weight of 337.44 g/mol, XLogP of 1.00, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-3-[[2-(dimethylamino)ethyl-methylamino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(3-fluorophenyl)methanone is sourced from PubChem (CID 70711935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).