[(3R,4R)-3-[(4-fluorophenyl)methyl-methylamino]-4-hydroxypyrrolidin-1-yl]-thiophen-2-ylmethanone

C17H19FN2O2S — CID 110108650

IUPAC[(3R,4R)-3-[(4-fluorophenyl)methyl-methylamino]-4-hydroxypyrrolidin-1-yl]-thiophen-2-ylmethanone
SMILESCN(Cc1ccc(F)cc1)[C@@H]1CN(C(=O)c2cccs2)C[C@H]1O
InChIInChI=1S/C17H19FN2O2S/c1-19(9-12-4-6-13(18)7-5-12)14-10-20(11-15(14)21)17(22)16-3-2-8-23-16/h2-8,14-15,21H,9-11H2,1H3/t14-,15-/m1/s1
InChIKeyMMSIQBFJSSKCAQ-HUUCEWRRSA-N
MW334.42 g/mol
LogP2.20
Rot. Bonds4

About [(3R,4R)-3-[(4-fluorophenyl)methyl-methylamino]-4-hydroxypyrrolidin-1-yl]-thiophen-2-ylmethanone

[(3R,4R)-3-[(4-fluorophenyl)methyl-methylamino]-4-hydroxypyrrolidin-1-yl]-thiophen-2-ylmethanone (PubChem CID 110108650) has the molecular formula C17H19FN2O2S and a molecular weight of 334.42 g/mol. Its IUPAC name is [(3R,4R)-3-[(4-fluorophenyl)methyl-methylamino]-4-hydroxypyrrolidin-1-yl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[(3R,4R)-3-[(4-fluorophenyl)methyl-methylamino]-4-hydroxypyrrolidin-1-yl]-thiophen-2-ylmethanone
PubChem CID110108650
Molecular FormulaC17H19FN2O2S
Molecular Weight334.42 g/mol
Exact Mass334.12
IUPAC Name[(3R,4R)-3-[(4-fluorophenyl)methyl-methylamino]-4-hydroxypyrrolidin-1-yl]-thiophen-2-ylmethanone
SMILESCN(Cc1ccc(F)cc1)[C@@H]1CN(C(=O)c2cccs2)C[C@H]1O
InChIInChI=1S/C17H19FN2O2S/c1-19(9-12-4-6-13(18)7-5-12)14-10-20(11-15(14)21)17(22)16-3-2-8-23-16/h2-8,14-15,21H,9-11H2,1H3/t14-,15-/m1/s1
InChIKeyMMSIQBFJSSKCAQ-HUUCEWRRSA-N
XLogP2.20
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-{[4-Benzyl-3-(2-hydroxyethyl)piperazin-1-yl]methyl}-2-thienyl)ethanone
CID 16191218
3-(5-Acetyl-thiophen-2-yl)-1-[2-(3-hydroxy-pyrrolidin-1-yl)-1-phenyl-ethyl]-1H-pyridin-2-one
CID 44269951
1-(4-Fluorobenzyl)-3-{4-[(3-methyl-2-thienyl)carbonyl]-1,4-diazepan-1-yl}-2-pyrrolidinone
CID 53195088
N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methyl-2,2-dithiophen-2-ylacetamide;hydrochloride
CID 45262749
Cambridge id 6641206
CID 2907786
1-(2-(dimethylamino)ethyl)-5-(2-fluorophenyl)-3-hydroxy-4-(thiophene-2-carbonyl)-1H-pyrrol-2(5H)-one
CID 2910181
5-(2-fluorophenyl)-3-hydroxy-1-(2-methoxyethyl)-4-(2-thienylcarbonyl)-1,5-dihydro-2H-pyrrol-2-one
CID 2918415
1-[2-(diethylamino)ethyl]-5-(2-fluorophenyl)-3-hydroxy-4-(2-thienylcarbonyl)-1,5-dihydro-2H-pyrrol-2-one
CID 2926414
2-fluoro-N-(2-(pyrrolidin-1-yl)-2-(thiophen-3-yl)ethyl)benzamide
CID 16931552
N-cyclopentyl-4-fluoro-N-[[4-(thiophene-2-carbonyl)morpholin-2-yl]methyl]benzamide
CID 46059752
2-(4-Fluorophenyl)-1-(thiophene-2-carbonyl)pyrrolidine
CID 50747041
1-[(4-Fluorophenyl)methyl]-3-[4-(5-methylthiophene-2-carbonyl)-1,4-diazepan-1-yl]pyrrolidin-2-one
CID 53195090

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-3-[(4-fluorophenyl)methyl-methylamino]-4-hydroxypyrrolidin-1-yl]-thiophen-2-ylmethanone?
The IUPAC name of [(3R,4R)-3-[(4-fluorophenyl)methyl-methylamino]-4-hydroxypyrrolidin-1-yl]-thiophen-2-ylmethanone (CID 110108650) is [(3R,4R)-3-[(4-fluorophenyl)methyl-methylamino]-4-hydroxypyrrolidin-1-yl]-thiophen-2-ylmethanone.
What is the SMILES notation for [(3R,4R)-3-[(4-fluorophenyl)methyl-methylamino]-4-hydroxypyrrolidin-1-yl]-thiophen-2-ylmethanone?
The canonical SMILES for [(3R,4R)-3-[(4-fluorophenyl)methyl-methylamino]-4-hydroxypyrrolidin-1-yl]-thiophen-2-ylmethanone is CN(Cc1ccc(F)cc1)[C@@H]1CN(C(=O)c2cccs2)C[C@H]1O.
What is the InChIKey of [(3R,4R)-3-[(4-fluorophenyl)methyl-methylamino]-4-hydroxypyrrolidin-1-yl]-thiophen-2-ylmethanone?
The InChIKey is MMSIQBFJSSKCAQ-HUUCEWRRSA-N. The full InChI is InChI=1S/C17H19FN2O2S/c1-19(9-12-4-6-13(18)7-5-12)14-10-20(11-15(14)21)17(22)16-3-2-8-23-16/h2-8,14-15,21H,9-11H2,1H3/t14-,15-/m1/s1.
What are the key properties of [(3R,4R)-3-[(4-fluorophenyl)methyl-methylamino]-4-hydroxypyrrolidin-1-yl]-thiophen-2-ylmethanone?
[(3R,4R)-3-[(4-fluorophenyl)methyl-methylamino]-4-hydroxypyrrolidin-1-yl]-thiophen-2-ylmethanone has a molecular weight of 334.42 g/mol, XLogP of 2.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-3-[(4-fluorophenyl)methyl-methylamino]-4-hydroxypyrrolidin-1-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 110108650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).