1-(2-butylsulfanylethyl)-5-oxopyrrolidine-2-carboxylic acid

C11H19NO3S — CID 19370197

IUPAC1-(2-butylsulfanylethyl)-5-oxopyrrolidine-2-carboxylic acid
SMILESCCCCSCCN1C(=O)CCC1C(=O)O
InChIInChI=1S/C11H19NO3S/c1-2-3-7-16-8-6-12-9(11(14)15)4-5-10(12)13/h9H,2-8H2,1H3,(H,14,15)
InChIKeyAAOMSZVWWXCERO-UHFFFAOYSA-N
MW245.34 g/mol
LogP1.60
Rot. Bonds7

About 1-(2-butylsulfanylethyl)-5-oxopyrrolidine-2-carboxylic acid

1-(2-butylsulfanylethyl)-5-oxopyrrolidine-2-carboxylic acid (PubChem CID 19370197) has the molecular formula C11H19NO3S and a molecular weight of 245.34 g/mol. Its IUPAC name is 1-(2-butylsulfanylethyl)-5-oxopyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(2-butylsulfanylethyl)-5-oxopyrrolidine-2-carboxylic acid
PubChem CID19370197
Molecular FormulaC11H19NO3S
Molecular Weight245.34 g/mol
Exact Mass245.11
IUPAC Name1-(2-butylsulfanylethyl)-5-oxopyrrolidine-2-carboxylic acid
SMILESCCCCSCCN1C(=O)CCC1C(=O)O
InChIInChI=1S/C11H19NO3S/c1-2-3-7-16-8-6-12-9(11(14)15)4-5-10(12)13/h9H,2-8H2,1H3,(H,14,15)
InChIKeyAAOMSZVWWXCERO-UHFFFAOYSA-N
XLogP1.60
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.34
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3-Mercapto-1-oxopropyl)-L-proline
CID 99978
(S)-1-(3-(Acetylthio)-2-methyl-1-oxopropyl)-L-proline
CID 689016
1-(3-Sulfanylpropanoyl)pyrrolidine-2-carboxylic acid
CID 327260
1-(3-mercapto-propionyl)-(R)-pyrrolidine-2-carboxylic acid
CID 44317006
5-Oxo-hexahydropyrrolo[2,1-b][1,3]thiazole-7a-carboxylic acid
CID 3736382
(2S)-1-(2,2-dimethyl-3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid
CID 6604423
1-Butan-2-yl-5-oxopyrrolidine-2-carboxylic acid
CID 6624620
(8S)-7-[(2S)-2-methyl-3-sulfanylpropanoyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylic acid
CID 12821160
(2S,4S)-4-methylsulfanyl-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid
CID 14036331
1-(3-Mercapto-2-methyl-propionyl)-5-oxo-pyrrolidine-2-carboxylic acid
CID 23330158
(2S)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]-5-oxopyrrolidine-2-carboxylic acid
CID 44317203
(S)1-(3-Mercapto-propionyl)-5-oxo-pyrrolidine-2-carboxylic acid
CID 53830563

Frequently Asked Questions

What is the IUPAC name of 1-(2-butylsulfanylethyl)-5-oxopyrrolidine-2-carboxylic acid?
The IUPAC name of 1-(2-butylsulfanylethyl)-5-oxopyrrolidine-2-carboxylic acid (CID 19370197) is 1-(2-butylsulfanylethyl)-5-oxopyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-(2-butylsulfanylethyl)-5-oxopyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-(2-butylsulfanylethyl)-5-oxopyrrolidine-2-carboxylic acid is CCCCSCCN1C(=O)CCC1C(=O)O.
What is the InChIKey of 1-(2-butylsulfanylethyl)-5-oxopyrrolidine-2-carboxylic acid?
The InChIKey is AAOMSZVWWXCERO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO3S/c1-2-3-7-16-8-6-12-9(11(14)15)4-5-10(12)13/h9H,2-8H2,1H3,(H,14,15).
What are the key properties of 1-(2-butylsulfanylethyl)-5-oxopyrrolidine-2-carboxylic acid?
1-(2-butylsulfanylethyl)-5-oxopyrrolidine-2-carboxylic acid has a molecular weight of 245.34 g/mol, XLogP of 1.60, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-butylsulfanylethyl)-5-oxopyrrolidine-2-carboxylic acid is sourced from PubChem (CID 19370197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).