(2R)-1-[2-(2-methoxyethylsulfanyl)acetyl]pyrrolidine-2-carboxylic acid

C10H17NO4S — CID 78921993

IUPAC(2R)-1-[2-(2-methoxyethylsulfanyl)acetyl]pyrrolidine-2-carboxylic acid
SMILESCOCCSCC(=O)N1CCC[C@@H]1C(=O)O
InChIInChI=1S/C10H17NO4S/c1-15-5-6-16-7-9(12)11-4-2-3-8(11)10(13)14/h8H,2-7H2,1H3,(H,13,14)/t8-/m1/s1
InChIKeyIUTRWEMNHZABJV-MRVPVSSYSA-N
MW247.32 g/mol
LogP0.44
Rot. Bonds6

About (2R)-1-[2-(2-methoxyethylsulfanyl)acetyl]pyrrolidine-2-carboxylic acid

(2R)-1-[2-(2-methoxyethylsulfanyl)acetyl]pyrrolidine-2-carboxylic acid (PubChem CID 78921993) has the molecular formula C10H17NO4S and a molecular weight of 247.32 g/mol. Its IUPAC name is (2R)-1-[2-(2-methoxyethylsulfanyl)acetyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-1-[2-(2-methoxyethylsulfanyl)acetyl]pyrrolidine-2-carboxylic acid
PubChem CID78921993
Molecular FormulaC10H17NO4S
Molecular Weight247.32 g/mol
Exact Mass247.09
IUPAC Name(2R)-1-[2-(2-methoxyethylsulfanyl)acetyl]pyrrolidine-2-carboxylic acid
SMILESCOCCSCC(=O)N1CCC[C@@H]1C(=O)O
InChIInChI=1S/C10H17NO4S/c1-15-5-6-16-7-9(12)11-4-2-3-8(11)10(13)14/h8H,2-7H2,1H3,(H,13,14)/t8-/m1/s1
InChIKeyIUTRWEMNHZABJV-MRVPVSSYSA-N
XLogP0.44
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(3-methoxypropanoyl)pyrrolidine-2-carboxylic acid
CID 60759443
1-[2-(2-methoxyethoxy)acetyl]pyrrolidine-2-carboxylic acid
CID 43355713
1-[2-(3-methylbutylsulfanyl)acetyl]pyrrolidine-2-carboxylic acid
CID 119356353
1-(2-methoxyacetyl)pyrrolidine-2-carboxylic acid
CID 16773864
1-[3-(2-methoxyethoxy)propanoyl]pyrrolidine-2-carboxylic acid
CID 119356993
2-[1-[2-(2-methoxyethylsulfanyl)acetyl]piperidin-2-yl]acetic acid
CID 54899945
(2S)-1-(2-methylsulfanylacetyl)pyrrolidine-2-carboxylic acid
CID 13208313
(2R)-1-[3-[[3-[(2R)-2-carboxypyrrolidin-1-yl]-3-oxopropyl]-(2-methoxyethyl)amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 54367996
(2S)-1-[2-(2-methoxyethylamino)acetyl]pyrrolidine-2-carboxylic acid
CID 79281055
(2R)-1-(2-methoxyacetyl)piperidine-2-carboxylic acid
CID 30046872
1-(2-tert-butylsulfanylacetyl)pyrrolidine-2-carboxylic acid
CID 43209800
(2S)-1-(2-tert-butylsulfanylacetyl)pyrrolidine-2-carboxylic acid
CID 28777898

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[2-(2-methoxyethylsulfanyl)acetyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2R)-1-[2-(2-methoxyethylsulfanyl)acetyl]pyrrolidine-2-carboxylic acid (CID 78921993) is (2R)-1-[2-(2-methoxyethylsulfanyl)acetyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R)-1-[2-(2-methoxyethylsulfanyl)acetyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R)-1-[2-(2-methoxyethylsulfanyl)acetyl]pyrrolidine-2-carboxylic acid is COCCSCC(=O)N1CCC[C@@H]1C(=O)O.
What is the InChIKey of (2R)-1-[2-(2-methoxyethylsulfanyl)acetyl]pyrrolidine-2-carboxylic acid?
The InChIKey is IUTRWEMNHZABJV-MRVPVSSYSA-N. The full InChI is InChI=1S/C10H17NO4S/c1-15-5-6-16-7-9(12)11-4-2-3-8(11)10(13)14/h8H,2-7H2,1H3,(H,13,14)/t8-/m1/s1.
What are the key properties of (2R)-1-[2-(2-methoxyethylsulfanyl)acetyl]pyrrolidine-2-carboxylic acid?
(2R)-1-[2-(2-methoxyethylsulfanyl)acetyl]pyrrolidine-2-carboxylic acid has a molecular weight of 247.32 g/mol, XLogP of 0.44, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[2-(2-methoxyethylsulfanyl)acetyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 78921993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).