(1-oxo-1-pyrrolidin-1-ylpropan-2-yl) 1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate

C20H28N2O6S — CID 55307719

IUPAC(1-oxo-1-pyrrolidin-1-ylpropan-2-yl) 1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
SMILESCc1ccc(S(=O)(=O)N2CC(O)CC2C(=O)OC(C)C(=O)N2CCCC2)cc1C
InChIInChI=1S/C20H28N2O6S/c1-13-6-7-17(10-14(13)2)29(26,27)22-12-16(23)11-18(22)20(25)28-15(3)19(24)21-8-4-5-9-21/h6-7,10,15-16,18,23H,4-5,8-9,11-12H2,1-3H3
InChIKeyGQXVHEWQIAGZLQ-UHFFFAOYSA-N
MW424.52 g/mol
LogP0.98
Rot. Bonds5

About (1-oxo-1-pyrrolidin-1-ylpropan-2-yl) 1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate

(1-oxo-1-pyrrolidin-1-ylpropan-2-yl) 1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate (PubChem CID 55307719) has the molecular formula C20H28N2O6S and a molecular weight of 424.52 g/mol. Its IUPAC name is (1-oxo-1-pyrrolidin-1-ylpropan-2-yl) 1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate.

Molecular Properties

Compound Name(1-oxo-1-pyrrolidin-1-ylpropan-2-yl) 1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
PubChem CID55307719
Molecular FormulaC20H28N2O6S
Molecular Weight424.52 g/mol
Exact Mass424.17
IUPAC Name(1-oxo-1-pyrrolidin-1-ylpropan-2-yl) 1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
SMILESCc1ccc(S(=O)(=O)N2CC(O)CC2C(=O)OC(C)C(=O)N2CCCC2)cc1C
InChIInChI=1S/C20H28N2O6S/c1-13-6-7-17(10-14(13)2)29(26,27)22-12-16(23)11-18(22)20(25)28-15(3)19(24)21-8-4-5-9-21/h6-7,10,15-16,18,23H,4-5,8-9,11-12H2,1-3H3
InChIKeyGQXVHEWQIAGZLQ-UHFFFAOYSA-N
XLogP0.98
TPSA104.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.52
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[1-(cyclohexylamino)-1-oxopropan-2-yl] 1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 55307673
[1-oxo-1-(propylamino)propan-2-yl] (2S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 55937769
[1-(methylcarbamoylamino)-1-oxopropan-2-yl] (2S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 55926728
[(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] (2S,4R)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 27361268
[4-(pyrrolidine-1-carbonyl)phenyl]methyl 1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 55307708
[(2S)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] (2R,4S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 51672474
[1-(2-nitroanilino)-1-oxopropan-2-yl] (2S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 55926821
(2-amino-2-oxoethyl) (2S,4S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 11934568
[1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] (2S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 55937636
[2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl] (2S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 55935438
[2-(carbamoylamino)-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 55307662
[2-(2-chlorophenyl)-2-oxoethyl] (2R,4S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 40786871

Frequently Asked Questions

What is the IUPAC name of (1-oxo-1-pyrrolidin-1-ylpropan-2-yl) 1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate?
The IUPAC name of (1-oxo-1-pyrrolidin-1-ylpropan-2-yl) 1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate (CID 55307719) is (1-oxo-1-pyrrolidin-1-ylpropan-2-yl) 1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate.
What is the SMILES notation for (1-oxo-1-pyrrolidin-1-ylpropan-2-yl) 1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate?
The canonical SMILES for (1-oxo-1-pyrrolidin-1-ylpropan-2-yl) 1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate is Cc1ccc(S(=O)(=O)N2CC(O)CC2C(=O)OC(C)C(=O)N2CCCC2)cc1C.
What is the InChIKey of (1-oxo-1-pyrrolidin-1-ylpropan-2-yl) 1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate?
The InChIKey is GQXVHEWQIAGZLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O6S/c1-13-6-7-17(10-14(13)2)29(26,27)22-12-16(23)11-18(22)20(25)28-15(3)19(24)21-8-4-5-9-21/h6-7,10,15-16,18,23H,4-5,8-9,11-12H2,1-3H3.
What are the key properties of (1-oxo-1-pyrrolidin-1-ylpropan-2-yl) 1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate?
(1-oxo-1-pyrrolidin-1-ylpropan-2-yl) 1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate has a molecular weight of 424.52 g/mol, XLogP of 0.98, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-oxo-1-pyrrolidin-1-ylpropan-2-yl) 1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate is sourced from PubChem (CID 55307719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).