1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-(2-fluorophenyl)sulfanylpropan-1-one

C15H21FN2OS — CID 120807569

IUPAC1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-(2-fluorophenyl)sulfanylpropan-1-one
SMILESCC1(CN)CCN(C(=O)CCSc2ccccc2F)C1
InChIInChI=1S/C15H21FN2OS/c1-15(10-17)7-8-18(11-15)14(19)6-9-20-13-5-3-2-4-12(13)16/h2-5H,6-11,17H2,1H3
InChIKeyKLIQZDRJDIGGLO-UHFFFAOYSA-N
MW296.41 g/mol
LogP2.51
Rot. Bonds5

About 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-(2-fluorophenyl)sulfanylpropan-1-one

1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-(2-fluorophenyl)sulfanylpropan-1-one (PubChem CID 120807569) has the molecular formula C15H21FN2OS and a molecular weight of 296.41 g/mol. Its IUPAC name is 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-(2-fluorophenyl)sulfanylpropan-1-one.

Molecular Properties

Compound Name1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-(2-fluorophenyl)sulfanylpropan-1-one
PubChem CID120807569
Molecular FormulaC15H21FN2OS
Molecular Weight296.41 g/mol
Exact Mass296.14
IUPAC Name1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-(2-fluorophenyl)sulfanylpropan-1-one
SMILESCC1(CN)CCN(C(=O)CCSc2ccccc2F)C1
InChIInChI=1S/C15H21FN2OS/c1-15(10-17)7-8-18(11-15)14(19)6-9-20-13-5-3-2-4-12(13)16/h2-5H,6-11,17H2,1H3
InChIKeyKLIQZDRJDIGGLO-UHFFFAOYSA-N
XLogP2.51
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2-fluorophenyl)sulfanyl-1-(3-hydroxy-3-methylpiperidin-1-yl)propan-1-one
CID 115875074
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(2,3-difluorophenyl)ethanone
CID 120805703
1-[(3R)-3-aminopyrrolidin-1-yl]-3-(2-fluorophenyl)sulfanylpropan-1-one
CID 119411466
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-(2-methylphenyl)propan-1-one
CID 120809227
3-(2-fluorophenyl)sulfanyl-1-(3-hydroxyazetidin-1-yl)propan-1-one
CID 55179362
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(2-chloro-6-fluorophenyl)ethanone
CID 120804377
3-(2-chlorophenyl)sulfanyl-1-(3-hydroxy-3-methylpyrrolidin-1-yl)propan-1-one
CID 103730599
1-[(3R)-3-aminopyrrolidin-1-yl]-3-(2-fluorophenyl)sulfanylpropan-1-one;hydrochloride
CID 119411465
1-[3-(1-aminoethyl)pyrrolidin-1-yl]-3-(2-fluorophenyl)sulfanylpropan-1-one
CID 166203322
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(2,3-difluorophenyl)methanone
CID 120805675
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(2-fluorophenoxy)butan-1-one
CID 120808959
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-4-(2,4-difluorophenyl)butane-1,4-dione;hydrochloride
CID 120808492

Frequently Asked Questions

What is the IUPAC name of 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-(2-fluorophenyl)sulfanylpropan-1-one?
The IUPAC name of 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-(2-fluorophenyl)sulfanylpropan-1-one (CID 120807569) is 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-(2-fluorophenyl)sulfanylpropan-1-one.
What is the SMILES notation for 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-(2-fluorophenyl)sulfanylpropan-1-one?
The canonical SMILES for 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-(2-fluorophenyl)sulfanylpropan-1-one is CC1(CN)CCN(C(=O)CCSc2ccccc2F)C1.
What is the InChIKey of 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-(2-fluorophenyl)sulfanylpropan-1-one?
The InChIKey is KLIQZDRJDIGGLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN2OS/c1-15(10-17)7-8-18(11-15)14(19)6-9-20-13-5-3-2-4-12(13)16/h2-5H,6-11,17H2,1H3.
What are the key properties of 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-(2-fluorophenyl)sulfanylpropan-1-one?
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-(2-fluorophenyl)sulfanylpropan-1-one has a molecular weight of 296.41 g/mol, XLogP of 2.51, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-(2-fluorophenyl)sulfanylpropan-1-one is sourced from PubChem (CID 120807569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).