[2-(furan-2-ylmethylamino)-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate

C20H24N2O7S — CID 55307690

IUPAC[2-(furan-2-ylmethylamino)-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
SMILESCc1ccc(S(=O)(=O)N2CC(O)CC2C(=O)OCC(=O)NCc2ccco2)cc1C
InChIInChI=1S/C20H24N2O7S/c1-13-5-6-17(8-14(13)2)30(26,27)22-11-15(23)9-18(22)20(25)29-12-19(24)21-10-16-4-3-7-28-16/h3-8,15,18,23H,9-12H2,1-2H3,(H,21,24)
InChIKeyVXDQCPDFWAAZEW-UHFFFAOYSA-N
MW436.49 g/mol
LogP0.88
Rot. Bonds7

About [2-(furan-2-ylmethylamino)-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate

[2-(furan-2-ylmethylamino)-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate (PubChem CID 55307690) has the molecular formula C20H24N2O7S and a molecular weight of 436.49 g/mol. Its IUPAC name is [2-(furan-2-ylmethylamino)-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[2-(furan-2-ylmethylamino)-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
PubChem CID55307690
Molecular FormulaC20H24N2O7S
Molecular Weight436.49 g/mol
Exact Mass436.13
IUPAC Name[2-(furan-2-ylmethylamino)-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
SMILESCc1ccc(S(=O)(=O)N2CC(O)CC2C(=O)OCC(=O)NCc2ccco2)cc1C
InChIInChI=1S/C20H24N2O7S/c1-13-5-6-17(8-14(13)2)30(26,27)22-11-15(23)9-18(22)20(25)29-12-19(24)21-10-16-4-3-7-28-16/h3-8,15,18,23H,9-12H2,1-2H3,(H,21,24)
InChIKeyVXDQCPDFWAAZEW-UHFFFAOYSA-N
XLogP0.88
TPSA126.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.49
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(butylamino)-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 55307677
[2-[(2-fluorophenyl)methylamino]-2-oxoethyl] (2S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 55926200
[2-(carbamoylamino)-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 55307662
[2-(cyclopropylamino)-2-oxoethyl] (2S,4S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 11934570
(2-amino-2-oxoethyl) (2S,4S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 11934568
[2-(methylcarbamoylamino)-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 55307663
[2-oxo-2-(pentan-3-ylamino)ethyl] (2S,4S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 8881730
[2-(2-methoxyanilino)-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 55307937
[2-[(4-methylcyclohexyl)amino]-2-oxoethyl] (2S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 55926020
[2-(3-chloroanilino)-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 55307652
[2-(3-methylsulfanylanilino)-2-oxoethyl] (2S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 55926738
[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 55307733

Frequently Asked Questions

What is the IUPAC name of [2-(furan-2-ylmethylamino)-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate?
The IUPAC name of [2-(furan-2-ylmethylamino)-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate (CID 55307690) is [2-(furan-2-ylmethylamino)-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate.
What is the SMILES notation for [2-(furan-2-ylmethylamino)-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate?
The canonical SMILES for [2-(furan-2-ylmethylamino)-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate is Cc1ccc(S(=O)(=O)N2CC(O)CC2C(=O)OCC(=O)NCc2ccco2)cc1C.
What is the InChIKey of [2-(furan-2-ylmethylamino)-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate?
The InChIKey is VXDQCPDFWAAZEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O7S/c1-13-5-6-17(8-14(13)2)30(26,27)22-11-15(23)9-18(22)20(25)29-12-19(24)21-10-16-4-3-7-28-16/h3-8,15,18,23H,9-12H2,1-2H3,(H,21,24).
What are the key properties of [2-(furan-2-ylmethylamino)-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate?
[2-(furan-2-ylmethylamino)-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate has a molecular weight of 436.49 g/mol, XLogP of 0.88, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(furan-2-ylmethylamino)-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate is sourced from PubChem (CID 55307690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).