1-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-2-(2-fluorophenyl)sulfanylethanone

C15H21FN2O2S — CID 66052957

IUPAC1-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-2-(2-fluorophenyl)sulfanylethanone
SMILESCN(C)CC1CC(O)CN1C(=O)CSc1ccccc1F
InChIInChI=1S/C15H21FN2O2S/c1-17(2)8-11-7-12(19)9-18(11)15(20)10-21-14-6-4-3-5-13(14)16/h3-6,11-12,19H,7-10H2,1-2H3
InChIKeyGYZGRFLNBBPVEU-UHFFFAOYSA-N
MW312.41 g/mol
LogP1.44
Rot. Bonds5

About 1-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-2-(2-fluorophenyl)sulfanylethanone

1-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-2-(2-fluorophenyl)sulfanylethanone (PubChem CID 66052957) has the molecular formula C15H21FN2O2S and a molecular weight of 312.41 g/mol. Its IUPAC name is 1-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-2-(2-fluorophenyl)sulfanylethanone.

Molecular Properties

Compound Name1-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-2-(2-fluorophenyl)sulfanylethanone
PubChem CID66052957
Molecular FormulaC15H21FN2O2S
Molecular Weight312.41 g/mol
Exact Mass312.13
IUPAC Name1-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-2-(2-fluorophenyl)sulfanylethanone
SMILESCN(C)CC1CC(O)CN1C(=O)CSc1ccccc1F
InChIInChI=1S/C15H21FN2O2S/c1-17(2)8-11-7-12(19)9-18(11)15(20)10-21-14-6-4-3-5-13(14)16/h3-6,11-12,19H,7-10H2,1-2H3
InChIKeyGYZGRFLNBBPVEU-UHFFFAOYSA-N
XLogP1.44
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2S)-4-[3-(4-fluorophenyl)sulfinylpyrrolidine-1-carbonyl]-2-(hydroxymethyl)piperazin-1-yl]ethanone
CID 134373851
4-Hydroxy-5-(phenylsulfanyl)-1-(pyrrolidin-1-yl)pentan-1-one
CID 129755457
(2s,3s,4s)-3-hydroxy-4-phenylthio-2-propyl-N-(methoxycarbonyl)pyrrolidine
CID 163183584
2-(4-Fluorophenyl)sulfanyl-1-(3-hydroxypiperidin-1-yl)ethanone
CID 43390797
2-(2-Fluorophenyl)sulfanyl-1-(3-hydroxypiperidin-1-yl)ethanone
CID 43390825
2-(4-Fluorophenyl)sulfanyl-1-(4-hydroxypiperidin-1-yl)ethanone
CID 43391812
2-(2-Fluorophenyl)sulfanyl-1-(4-hydroxypiperidin-1-yl)ethanone
CID 43391864
3-(4-Fluorophenyl)sulfanyl-1-(3-hydroxypiperidin-1-yl)propan-1-one
CID 43393837
2-(3,4-Difluorophenyl)sulfanyl-1-(3-hydroxypiperidin-1-yl)ethanone
CID 43393872
2-(2,4-Difluorophenyl)sulfanyl-1-(3-hydroxypiperidin-1-yl)ethanone
CID 43393876
3-(3,4-Difluorophenyl)sulfanyl-1-(3-hydroxypiperidin-1-yl)propan-1-one
CID 43393880
3-(2-Fluorophenyl)sulfanyl-1-(3-hydroxypiperidin-1-yl)propan-1-one
CID 43393900

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-2-(2-fluorophenyl)sulfanylethanone?
The IUPAC name of 1-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-2-(2-fluorophenyl)sulfanylethanone (CID 66052957) is 1-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-2-(2-fluorophenyl)sulfanylethanone.
What is the SMILES notation for 1-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-2-(2-fluorophenyl)sulfanylethanone?
The canonical SMILES for 1-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-2-(2-fluorophenyl)sulfanylethanone is CN(C)CC1CC(O)CN1C(=O)CSc1ccccc1F.
What is the InChIKey of 1-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-2-(2-fluorophenyl)sulfanylethanone?
The InChIKey is GYZGRFLNBBPVEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN2O2S/c1-17(2)8-11-7-12(19)9-18(11)15(20)10-21-14-6-4-3-5-13(14)16/h3-6,11-12,19H,7-10H2,1-2H3.
What are the key properties of 1-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-2-(2-fluorophenyl)sulfanylethanone?
1-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-2-(2-fluorophenyl)sulfanylethanone has a molecular weight of 312.41 g/mol, XLogP of 1.44, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-2-(2-fluorophenyl)sulfanylethanone is sourced from PubChem (CID 66052957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).