1-[(3S)-3-aminopyrrolidin-1-yl]-3-(2,5-difluorophenyl)sulfanylpropan-1-one

C13H16F2N2OS — CID 99632440

IUPAC1-[(3S)-3-aminopyrrolidin-1-yl]-3-(2,5-difluorophenyl)sulfanylpropan-1-one
SMILESN[C@H]1CCN(C(=O)CCSc2cc(F)ccc2F)C1
InChIInChI=1S/C13H16F2N2OS/c14-9-1-2-11(15)12(7-9)19-6-4-13(18)17-5-3-10(16)8-17/h1-2,7,10H,3-6,8,16H2/t10-/m0/s1
InChIKeyDUYDZPWDOXYSQO-JTQLQIEISA-N
MW286.35 g/mol
LogP2.01
Rot. Bonds4

About 1-[(3S)-3-aminopyrrolidin-1-yl]-3-(2,5-difluorophenyl)sulfanylpropan-1-one

1-[(3S)-3-aminopyrrolidin-1-yl]-3-(2,5-difluorophenyl)sulfanylpropan-1-one (PubChem CID 99632440) has the molecular formula C13H16F2N2OS and a molecular weight of 286.35 g/mol. Its IUPAC name is 1-[(3S)-3-aminopyrrolidin-1-yl]-3-(2,5-difluorophenyl)sulfanylpropan-1-one.

Molecular Properties

Compound Name1-[(3S)-3-aminopyrrolidin-1-yl]-3-(2,5-difluorophenyl)sulfanylpropan-1-one
PubChem CID99632440
Molecular FormulaC13H16F2N2OS
Molecular Weight286.35 g/mol
Exact Mass286.10
IUPAC Name1-[(3S)-3-aminopyrrolidin-1-yl]-3-(2,5-difluorophenyl)sulfanylpropan-1-one
SMILESN[C@H]1CCN(C(=O)CCSc2cc(F)ccc2F)C1
InChIInChI=1S/C13H16F2N2OS/c14-9-1-2-11(15)12(7-9)19-6-4-13(18)17-5-3-10(16)8-17/h1-2,7,10H,3-6,8,16H2/t10-/m0/s1
InChIKeyDUYDZPWDOXYSQO-JTQLQIEISA-N
XLogP2.01
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3R)-3-aminopyrrolidin-1-yl]-3-(2-fluorophenyl)sulfanylpropan-1-one
CID 119411466
1-[(3R)-3-aminopyrrolidin-1-yl]-3-(2-fluorophenyl)sulfanylpropan-1-one;hydrochloride
CID 119411465
1-[3-(2,5-difluorophenyl)sulfanylpropanoyl]piperidine-2-carboxamide
CID 84583941
3-(2-fluorophenyl)sulfanyl-1-(3-hydroxypyrrolidin-1-yl)propan-1-one
CID 62918300
3-(4-fluorophenyl)sulfanyl-1-[3-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one
CID 62372547
1-[(3R)-3-aminopyrrolidin-1-yl]-3-(3,4-dimethylphenyl)sulfanylpropan-1-one;hydrochloride
CID 119412196
1-(4-aminopiperidin-1-yl)-3-(2,5-difluorophenyl)propan-1-one
CID 119375776
N-[4-[(3R)-3-aminopyrrolidin-1-yl]-4-oxobutyl]-2,4-difluorobenzamide
CID 119411680
1-[(3R)-3-aminopiperidin-1-yl]-2-(2,5-difluorophenyl)ethanone
CID 176515261
1-(3-aminopyrrolidin-1-yl)-2-(4-fluorophenyl)ethanone
CID 62069201
1-[3-(1-aminoethyl)pyrrolidin-1-yl]-3-(2-fluorophenyl)sulfanylpropan-1-one
CID 166203322
3-(3,4-difluorophenyl)sulfanyl-1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]propan-1-one
CID 115775027

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-aminopyrrolidin-1-yl]-3-(2,5-difluorophenyl)sulfanylpropan-1-one?
The IUPAC name of 1-[(3S)-3-aminopyrrolidin-1-yl]-3-(2,5-difluorophenyl)sulfanylpropan-1-one (CID 99632440) is 1-[(3S)-3-aminopyrrolidin-1-yl]-3-(2,5-difluorophenyl)sulfanylpropan-1-one.
What is the SMILES notation for 1-[(3S)-3-aminopyrrolidin-1-yl]-3-(2,5-difluorophenyl)sulfanylpropan-1-one?
The canonical SMILES for 1-[(3S)-3-aminopyrrolidin-1-yl]-3-(2,5-difluorophenyl)sulfanylpropan-1-one is N[C@H]1CCN(C(=O)CCSc2cc(F)ccc2F)C1.
What is the InChIKey of 1-[(3S)-3-aminopyrrolidin-1-yl]-3-(2,5-difluorophenyl)sulfanylpropan-1-one?
The InChIKey is DUYDZPWDOXYSQO-JTQLQIEISA-N. The full InChI is InChI=1S/C13H16F2N2OS/c14-9-1-2-11(15)12(7-9)19-6-4-13(18)17-5-3-10(16)8-17/h1-2,7,10H,3-6,8,16H2/t10-/m0/s1.
What are the key properties of 1-[(3S)-3-aminopyrrolidin-1-yl]-3-(2,5-difluorophenyl)sulfanylpropan-1-one?
1-[(3S)-3-aminopyrrolidin-1-yl]-3-(2,5-difluorophenyl)sulfanylpropan-1-one has a molecular weight of 286.35 g/mol, XLogP of 2.01, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-aminopyrrolidin-1-yl]-3-(2,5-difluorophenyl)sulfanylpropan-1-one is sourced from PubChem (CID 99632440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).