2-amino-1-(2-methylpyrrolidin-1-yl)ethanone;4,4-difluoro-2-formamido-3-methylbutanethioic S-acid

C13H23F2N3O3S — CID 143818405

IUPAC2-amino-1-(2-methylpyrrolidin-1-yl)ethanone;4,4-difluoro-2-formamido-3-methylbutanethioic S-acid
SMILESCC(C(F)F)C(NC=O)C(=O)S.CC1CCCN1C(=O)CN
InChIInChI=1S/C7H14N2O.C6H9F2NO2S/c1-6-3-2-4-9(6)7(10)5-8;1-3(5(7)8)4(6(11)12)9-2-10/h6H,2-5,8H2,1H3;2-5H,1H3,(H,9,10)(H,11,12)
InChIKeyXIBSBDFBOYIWRE-UHFFFAOYSA-N
MW339.41 g/mol
LogP0.41
Rot. Bonds6

About 2-amino-1-(2-methylpyrrolidin-1-yl)ethanone;4,4-difluoro-2-formamido-3-methylbutanethioic S-acid

2-amino-1-(2-methylpyrrolidin-1-yl)ethanone;4,4-difluoro-2-formamido-3-methylbutanethioic S-acid (PubChem CID 143818405) has the molecular formula C13H23F2N3O3S and a molecular weight of 339.41 g/mol. Its IUPAC name is 2-amino-1-(2-methylpyrrolidin-1-yl)ethanone;4,4-difluoro-2-formamido-3-methylbutanethioic S-acid.

Molecular Properties

Compound Name2-amino-1-(2-methylpyrrolidin-1-yl)ethanone;4,4-difluoro-2-formamido-3-methylbutanethioic S-acid
PubChem CID143818405
Molecular FormulaC13H23F2N3O3S
Molecular Weight339.41 g/mol
Exact Mass339.14
IUPAC Name2-amino-1-(2-methylpyrrolidin-1-yl)ethanone;4,4-difluoro-2-formamido-3-methylbutanethioic S-acid
SMILESCC(C(F)F)C(NC=O)C(=O)S.CC1CCCN1C(=O)CN
InChIInChI=1S/C7H14N2O.C6H9F2NO2S/c1-6-3-2-4-9(6)7(10)5-8;1-3(5(7)8)4(6(11)12)9-2-10/h6H,2-5,8H2,1H3;2-5H,1H3,(H,9,10)(H,11,12)
InChIKeyXIBSBDFBOYIWRE-UHFFFAOYSA-N
XLogP0.41
TPSA92.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.41
LogP ≤ 50.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-amino-1-(2-methylpyrrolidin-1-yl)ethanone;(Z)-2-formamidonon-3-enethioic S-acid
CID 143625603
2-amino-1-(2-methylpiperidin-1-yl)ethanone
CID 24708863
2-amino-1-(2-methylazetidin-1-yl)ethanone
CID 67101715
2-methyl-N-[2-(2-methylpyrrolidin-1-yl)-2-oxoethyl]propanamide
CID 145388256
N-[(Z)-N-aminocarbamohydrazonoyl]-2-formamidopent-4-enamide;2-amino-1-(2-methylpyrrolidin-1-yl)ethanone;1-(1,3-dihydroisoindol-2-yl)ethenol;ethane;2-methylpropane
CID 143630936
1-(2-methylpyrrolidin-1-yl)-2-propan-2-yloxyethanone
CID 112695655
N-[3-methyl-1-[2-(N'-methylcarbamimidoyl)pyrrolidin-1-yl]-1-oxobutan-2-yl]formamide
CID 144634307
2-methyl-1-[(3S)-3-[[2-[(2R)-2-methylpyrrolidin-1-yl]-2-oxoethyl]amino]piperidin-1-yl]propan-1-one
CID 71047048
3-amino-1-(2-methylpiperidin-1-yl)propan-1-one
CID 16796103
1-(2-methylpiperidin-1-yl)-2-sulfanylethanone
CID 60650037
acetylene;2,2-dimethylbutane;formamide;N-[(2S)-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]formamide
CID 142833404
[2-[(2S)-2-methylpyrrolidin-1-yl]-2-oxoethyl] acetate
CID 71416331

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(2-methylpyrrolidin-1-yl)ethanone;4,4-difluoro-2-formamido-3-methylbutanethioic S-acid?
The IUPAC name of 2-amino-1-(2-methylpyrrolidin-1-yl)ethanone;4,4-difluoro-2-formamido-3-methylbutanethioic S-acid (CID 143818405) is 2-amino-1-(2-methylpyrrolidin-1-yl)ethanone;4,4-difluoro-2-formamido-3-methylbutanethioic S-acid.
What is the SMILES notation for 2-amino-1-(2-methylpyrrolidin-1-yl)ethanone;4,4-difluoro-2-formamido-3-methylbutanethioic S-acid?
The canonical SMILES for 2-amino-1-(2-methylpyrrolidin-1-yl)ethanone;4,4-difluoro-2-formamido-3-methylbutanethioic S-acid is CC(C(F)F)C(NC=O)C(=O)S.CC1CCCN1C(=O)CN.
What is the InChIKey of 2-amino-1-(2-methylpyrrolidin-1-yl)ethanone;4,4-difluoro-2-formamido-3-methylbutanethioic S-acid?
The InChIKey is XIBSBDFBOYIWRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N2O.C6H9F2NO2S/c1-6-3-2-4-9(6)7(10)5-8;1-3(5(7)8)4(6(11)12)9-2-10/h6H,2-5,8H2,1H3;2-5H,1H3,(H,9,10)(H,11,12).
What are the key properties of 2-amino-1-(2-methylpyrrolidin-1-yl)ethanone;4,4-difluoro-2-formamido-3-methylbutanethioic S-acid?
2-amino-1-(2-methylpyrrolidin-1-yl)ethanone;4,4-difluoro-2-formamido-3-methylbutanethioic S-acid has a molecular weight of 339.41 g/mol, XLogP of 0.41, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(2-methylpyrrolidin-1-yl)ethanone;4,4-difluoro-2-formamido-3-methylbutanethioic S-acid is sourced from PubChem (CID 143818405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).