[2-(1-methoxypropan-2-ylamino)-2-oxoethyl] 1-(2,4,6-trimethylphenyl)sulfonylpyrrolidine-2-carboxylate

C20H30N2O6S — CID 55529291

IUPAC[2-(1-methoxypropan-2-ylamino)-2-oxoethyl] 1-(2,4,6-trimethylphenyl)sulfonylpyrrolidine-2-carboxylate
SMILESCOCC(C)NC(=O)COC(=O)C1CCCN1S(=O)(=O)c1c(C)cc(C)cc1C
InChIInChI=1S/C20H30N2O6S/c1-13-9-14(2)19(15(3)10-13)29(25,26)22-8-6-7-17(22)20(24)28-12-18(23)21-16(4)11-27-5/h9-10,16-17H,6-8,11-12H2,1-5H3,(H,21,23)
InChIKeyVFNCPMZAPGEFPF-UHFFFAOYSA-N
MW426.54 g/mol
LogP1.46
Rot. Bonds8

About [2-(1-methoxypropan-2-ylamino)-2-oxoethyl] 1-(2,4,6-trimethylphenyl)sulfonylpyrrolidine-2-carboxylate

[2-(1-methoxypropan-2-ylamino)-2-oxoethyl] 1-(2,4,6-trimethylphenyl)sulfonylpyrrolidine-2-carboxylate (PubChem CID 55529291) has the molecular formula C20H30N2O6S and a molecular weight of 426.54 g/mol. Its IUPAC name is [2-(1-methoxypropan-2-ylamino)-2-oxoethyl] 1-(2,4,6-trimethylphenyl)sulfonylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[2-(1-methoxypropan-2-ylamino)-2-oxoethyl] 1-(2,4,6-trimethylphenyl)sulfonylpyrrolidine-2-carboxylate
PubChem CID55529291
Molecular FormulaC20H30N2O6S
Molecular Weight426.54 g/mol
Exact Mass426.18
IUPAC Name[2-(1-methoxypropan-2-ylamino)-2-oxoethyl] 1-(2,4,6-trimethylphenyl)sulfonylpyrrolidine-2-carboxylate
SMILESCOCC(C)NC(=O)COC(=O)C1CCCN1S(=O)(=O)c1c(C)cc(C)cc1C
InChIInChI=1S/C20H30N2O6S/c1-13-9-14(2)19(15(3)10-13)29(25,26)22-8-6-7-17(22)20(24)28-12-18(23)21-16(4)11-27-5/h9-10,16-17H,6-8,11-12H2,1-5H3,(H,21,23)
InChIKeyVFNCPMZAPGEFPF-UHFFFAOYSA-N
XLogP1.46
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.54
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 1-(2,4,6-trimethylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 55529364
ethyl 1-(2,4,6-trimethylphenyl)sulfonylpiperidine-2-carboxylate
CID 4737355
[2-(4-methoxyphenyl)-2-oxoethyl] 1-(2,4,6-trimethylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 46517279
[2-(2-nitroanilino)-2-oxoethyl] 1-(2,4,6-trimethylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 46517289
[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 1-(2,4,6-trimethylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 46517317
[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl] 1-(2,4,6-trimethylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 55530193
N-(3-aminobutyl)-1-(2,4,6-trimethylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 119496180
N-(3-aminobutyl)-1-(2,4,6-trimethylphenyl)sulfonylpyrrolidine-2-carboxamide;hydrochloride
CID 119496179
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] (2R)-1-(2-fluorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 2448858
2-[methyl-[1-(2,4,6-trimethylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid
CID 119358851
2-[[1-(2,4,6-trimethylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]acetic acid
CID 119171222
(7-methoxy-2-oxochromen-4-yl)methyl 1-(2,4,6-trimethylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 42938923

Frequently Asked Questions

What is the IUPAC name of [2-(1-methoxypropan-2-ylamino)-2-oxoethyl] 1-(2,4,6-trimethylphenyl)sulfonylpyrrolidine-2-carboxylate?
The IUPAC name of [2-(1-methoxypropan-2-ylamino)-2-oxoethyl] 1-(2,4,6-trimethylphenyl)sulfonylpyrrolidine-2-carboxylate (CID 55529291) is [2-(1-methoxypropan-2-ylamino)-2-oxoethyl] 1-(2,4,6-trimethylphenyl)sulfonylpyrrolidine-2-carboxylate.
What is the SMILES notation for [2-(1-methoxypropan-2-ylamino)-2-oxoethyl] 1-(2,4,6-trimethylphenyl)sulfonylpyrrolidine-2-carboxylate?
The canonical SMILES for [2-(1-methoxypropan-2-ylamino)-2-oxoethyl] 1-(2,4,6-trimethylphenyl)sulfonylpyrrolidine-2-carboxylate is COCC(C)NC(=O)COC(=O)C1CCCN1S(=O)(=O)c1c(C)cc(C)cc1C.
What is the InChIKey of [2-(1-methoxypropan-2-ylamino)-2-oxoethyl] 1-(2,4,6-trimethylphenyl)sulfonylpyrrolidine-2-carboxylate?
The InChIKey is VFNCPMZAPGEFPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O6S/c1-13-9-14(2)19(15(3)10-13)29(25,26)22-8-6-7-17(22)20(24)28-12-18(23)21-16(4)11-27-5/h9-10,16-17H,6-8,11-12H2,1-5H3,(H,21,23).
What are the key properties of [2-(1-methoxypropan-2-ylamino)-2-oxoethyl] 1-(2,4,6-trimethylphenyl)sulfonylpyrrolidine-2-carboxylate?
[2-(1-methoxypropan-2-ylamino)-2-oxoethyl] 1-(2,4,6-trimethylphenyl)sulfonylpyrrolidine-2-carboxylate has a molecular weight of 426.54 g/mol, XLogP of 1.46, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-methoxypropan-2-ylamino)-2-oxoethyl] 1-(2,4,6-trimethylphenyl)sulfonylpyrrolidine-2-carboxylate is sourced from PubChem (CID 55529291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).