S-[3-[(2S)-2-(ethylcarbamoyl)pyrrolidin-1-yl]-2-methyl-3-oxopropyl] ethanethioate

C13H22N2O3S — CID 14282330

IUPACS-[3-[(2S)-2-(ethylcarbamoyl)pyrrolidin-1-yl]-2-methyl-3-oxopropyl] ethanethioate
SMILESCCNC(=O)[C@@H]1CCCN1C(=O)C(C)CSC(C)=O
InChIInChI=1S/C13H22N2O3S/c1-4-14-12(17)11-6-5-7-15(11)13(18)9(2)8-19-10(3)16/h9,11H,4-8H2,1-3H3,(H,14,17)/t9?,11-/m0/s1
InChIKeyXDXGIYYHYZNQOE-UMJHXOGRSA-N
MW286.40 g/mol
LogP1.03
Rot. Bonds5

About S-[3-[(2S)-2-(ethylcarbamoyl)pyrrolidin-1-yl]-2-methyl-3-oxopropyl] ethanethioate

S-[3-[(2S)-2-(ethylcarbamoyl)pyrrolidin-1-yl]-2-methyl-3-oxopropyl] ethanethioate (PubChem CID 14282330) has the molecular formula C13H22N2O3S and a molecular weight of 286.40 g/mol. Its IUPAC name is S-[3-[(2S)-2-(ethylcarbamoyl)pyrrolidin-1-yl]-2-methyl-3-oxopropyl] ethanethioate.

Molecular Properties

Compound NameS-[3-[(2S)-2-(ethylcarbamoyl)pyrrolidin-1-yl]-2-methyl-3-oxopropyl] ethanethioate
PubChem CID14282330
Molecular FormulaC13H22N2O3S
Molecular Weight286.40 g/mol
Exact Mass286.14
IUPAC NameS-[3-[(2S)-2-(ethylcarbamoyl)pyrrolidin-1-yl]-2-methyl-3-oxopropyl] ethanethioate
SMILESCCNC(=O)[C@@H]1CCCN1C(=O)C(C)CSC(C)=O
InChIInChI=1S/C13H22N2O3S/c1-4-14-12(17)11-6-5-7-15(11)13(18)9(2)8-19-10(3)16/h9,11H,4-8H2,1-3H3,(H,14,17)/t9?,11-/m0/s1
InChIKeyXDXGIYYHYZNQOE-UMJHXOGRSA-N
XLogP1.03
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[[(2S)-1-(3-acetylsulfanyl-2-methylpropanoyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid
CID 88753377
S-[3-[(2S)-2-(ethylcarbamoyl)pyrrolidin-1-yl]-2-methyl-3-oxopropyl] benzenecarbothioate
CID 14282339
S-[3-[(2S)-2-formylpyrrolidin-1-yl]-2-methyl-3-oxopropyl] ethanethioate
CID 22814478
2-[[(2S)-1-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
CID 163053225
(2S)-2-[[(2S)-1-(3-acetylsulfanyl-2-methylpropanoyl)pyrrolidine-2-carbonyl]amino]-2-phenylacetic acid
CID 22814476
(2S)-1-[(2S)-2-(2,2-dimethylpropanoylamino)propanoyl]-N-ethylpyrrolidine-2-carboxamide
CID 54069364
N-ethyl-1-(3-methylbutanoyl)pyrrolidine-2-carboxamide
CID 170386383
(2S)-N-ethyl-1-(2-methylprop-2-enoyl)pyrrolidine-2-carboxamide
CID 14282316
tert-butyl (2S)-1-[(2R)-2-acetamido-3-acetylsulfanylpropanoyl]pyrrolidine-2-carboxylate
CID 88629388
benzyl (2S)-2-[[(2S)-1-(3-acetylsulfanyl-2-methylpropanoyl)pyrrolidine-2-carbonyl]amino]-3-phenylmethoxybutanoate
CID 88754212
1-[(2S)-2-methyl-3-methylsulfanylpropanoyl]pyrrolidine-2-carboxylic acid
CID 69024152
(2S)-2-[[(2S)-1-[(2S)-2-methyl-3-propanoylsulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
CID 3057917

Frequently Asked Questions

What is the IUPAC name of S-[3-[(2S)-2-(ethylcarbamoyl)pyrrolidin-1-yl]-2-methyl-3-oxopropyl] ethanethioate?
The IUPAC name of S-[3-[(2S)-2-(ethylcarbamoyl)pyrrolidin-1-yl]-2-methyl-3-oxopropyl] ethanethioate (CID 14282330) is S-[3-[(2S)-2-(ethylcarbamoyl)pyrrolidin-1-yl]-2-methyl-3-oxopropyl] ethanethioate.
What is the SMILES notation for S-[3-[(2S)-2-(ethylcarbamoyl)pyrrolidin-1-yl]-2-methyl-3-oxopropyl] ethanethioate?
The canonical SMILES for S-[3-[(2S)-2-(ethylcarbamoyl)pyrrolidin-1-yl]-2-methyl-3-oxopropyl] ethanethioate is CCNC(=O)[C@@H]1CCCN1C(=O)C(C)CSC(C)=O.
What is the InChIKey of S-[3-[(2S)-2-(ethylcarbamoyl)pyrrolidin-1-yl]-2-methyl-3-oxopropyl] ethanethioate?
The InChIKey is XDXGIYYHYZNQOE-UMJHXOGRSA-N. The full InChI is InChI=1S/C13H22N2O3S/c1-4-14-12(17)11-6-5-7-15(11)13(18)9(2)8-19-10(3)16/h9,11H,4-8H2,1-3H3,(H,14,17)/t9?,11-/m0/s1.
What are the key properties of S-[3-[(2S)-2-(ethylcarbamoyl)pyrrolidin-1-yl]-2-methyl-3-oxopropyl] ethanethioate?
S-[3-[(2S)-2-(ethylcarbamoyl)pyrrolidin-1-yl]-2-methyl-3-oxopropyl] ethanethioate has a molecular weight of 286.40 g/mol, XLogP of 1.03, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-[(2S)-2-(ethylcarbamoyl)pyrrolidin-1-yl]-2-methyl-3-oxopropyl] ethanethioate is sourced from PubChem (CID 14282330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).