2-(1,3-dioxoisoindol-2-yl)ethyl (2R)-1-propylsulfonylpyrrolidine-2-carboxylate

C18H22N2O6S — CID 27138899

IUPAC2-(1,3-dioxoisoindol-2-yl)ethyl (2R)-1-propylsulfonylpyrrolidine-2-carboxylate
SMILESCCCS(=O)(=O)N1CCC[C@@H]1C(=O)OCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C18H22N2O6S/c1-2-12-27(24,25)20-9-5-8-15(20)18(23)26-11-10-19-16(21)13-6-3-4-7-14(13)17(19)22/h3-4,6-7,15H,2,5,8-12H2,1H3/t15-/m1/s1
InChIKeyRWJXTGBCYQPKJK-OAHLLOKOSA-N
MW394.45 g/mol
LogP1.03
Rot. Bonds7

About 2-(1,3-dioxoisoindol-2-yl)ethyl (2R)-1-propylsulfonylpyrrolidine-2-carboxylate

2-(1,3-dioxoisoindol-2-yl)ethyl (2R)-1-propylsulfonylpyrrolidine-2-carboxylate (PubChem CID 27138899) has the molecular formula C18H22N2O6S and a molecular weight of 394.45 g/mol. Its IUPAC name is 2-(1,3-dioxoisoindol-2-yl)ethyl (2R)-1-propylsulfonylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Name2-(1,3-dioxoisoindol-2-yl)ethyl (2R)-1-propylsulfonylpyrrolidine-2-carboxylate
PubChem CID27138899
Molecular FormulaC18H22N2O6S
Molecular Weight394.45 g/mol
Exact Mass394.12
IUPAC Name2-(1,3-dioxoisoindol-2-yl)ethyl (2R)-1-propylsulfonylpyrrolidine-2-carboxylate
SMILESCCCS(=O)(=O)N1CCC[C@@H]1C(=O)OCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C18H22N2O6S/c1-2-12-27(24,25)20-9-5-8-15(20)18(23)26-11-10-19-16(21)13-6-3-4-7-14(13)17(19)22/h3-4,6-7,15H,2,5,8-12H2,1H3/t15-/m1/s1
InChIKeyRWJXTGBCYQPKJK-OAHLLOKOSA-N
XLogP1.03
TPSA101.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 51.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]ethylsulfonyl]pyrrolidine-2-carboxylic acid
CID 122068613
3-(1,3-dioxoisoindol-2-yl)propyl 1-(4-acetylphenyl)sulfonylpiperidine-2-carboxylate
CID 55373236
2-(1,3-dioxoisoindol-2-yl)ethyl (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate
CID 7532410
2-[2-[2-[(2R)-2-ethylpiperidin-1-yl]sulfonylethoxy]ethyl]isoindole-1,3-dione
CID 124888601
(4-carbamoylphenyl)methyl (2S)-1-propylsulfonylpyrrolidine-2-carboxylate
CID 41489854
(4-carbamoylphenyl)methyl 1-propylsulfonylpyrrolidine-2-carboxylate
CID 42929005
(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 1-propylsulfonylpyrrolidine-2-carboxylate
CID 55476767
2-(1,3-dioxoisoindol-2-yl)ethyl 1-(4-chlorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 3639253
[2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 1-propylsulfonylpyrrolidine-2-carboxylate
CID 55477323
N-[3-(1,3-dioxoisoindol-2-yl)phenyl]-1-propylsulfonylpyrrolidine-2-carboxamide
CID 56507308
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 1-propylsulfonylpyrrolidine-2-carboxylate
CID 42921046
[2-(2-benzoylanilino)-2-oxoethyl] 1-propylsulfonylpyrrolidine-2-carboxylate
CID 55442537

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxoisoindol-2-yl)ethyl (2R)-1-propylsulfonylpyrrolidine-2-carboxylate?
The IUPAC name of 2-(1,3-dioxoisoindol-2-yl)ethyl (2R)-1-propylsulfonylpyrrolidine-2-carboxylate (CID 27138899) is 2-(1,3-dioxoisoindol-2-yl)ethyl (2R)-1-propylsulfonylpyrrolidine-2-carboxylate.
What is the SMILES notation for 2-(1,3-dioxoisoindol-2-yl)ethyl (2R)-1-propylsulfonylpyrrolidine-2-carboxylate?
The canonical SMILES for 2-(1,3-dioxoisoindol-2-yl)ethyl (2R)-1-propylsulfonylpyrrolidine-2-carboxylate is CCCS(=O)(=O)N1CCC[C@@H]1C(=O)OCCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-(1,3-dioxoisoindol-2-yl)ethyl (2R)-1-propylsulfonylpyrrolidine-2-carboxylate?
The InChIKey is RWJXTGBCYQPKJK-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H22N2O6S/c1-2-12-27(24,25)20-9-5-8-15(20)18(23)26-11-10-19-16(21)13-6-3-4-7-14(13)17(19)22/h3-4,6-7,15H,2,5,8-12H2,1H3/t15-/m1/s1.
What are the key properties of 2-(1,3-dioxoisoindol-2-yl)ethyl (2R)-1-propylsulfonylpyrrolidine-2-carboxylate?
2-(1,3-dioxoisoindol-2-yl)ethyl (2R)-1-propylsulfonylpyrrolidine-2-carboxylate has a molecular weight of 394.45 g/mol, XLogP of 1.03, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxoisoindol-2-yl)ethyl (2R)-1-propylsulfonylpyrrolidine-2-carboxylate is sourced from PubChem (CID 27138899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).