[2-[methyl(1-phenylethyl)amino]-2-oxoethyl] (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate

C23H28N2O5S — CID 55926315

IUPAC[2-[methyl(1-phenylethyl)amino]-2-oxoethyl] (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
SMILESCc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)OCC(=O)N(C)C(C)c2ccccc2)cc1
InChIInChI=1S/C23H28N2O5S/c1-17-11-13-20(14-12-17)31(28,29)25-15-7-10-21(25)23(27)30-16-22(26)24(3)18(2)19-8-5-4-6-9-19/h4-6,8-9,11-14,18,21H,7,10,15-16H2,1-3H3/t18?,21-/m0/s1
InChIKeyQOQVVFBECUGYGE-ZYZRXSCRSA-N
MW444.55 g/mol
LogP2.91
Rot. Bonds7

About [2-[methyl(1-phenylethyl)amino]-2-oxoethyl] (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate

[2-[methyl(1-phenylethyl)amino]-2-oxoethyl] (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate (PubChem CID 55926315) has the molecular formula C23H28N2O5S and a molecular weight of 444.55 g/mol. Its IUPAC name is [2-[methyl(1-phenylethyl)amino]-2-oxoethyl] (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[2-[methyl(1-phenylethyl)amino]-2-oxoethyl] (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
PubChem CID55926315
Molecular FormulaC23H28N2O5S
Molecular Weight444.55 g/mol
Exact Mass444.17
IUPAC Name[2-[methyl(1-phenylethyl)amino]-2-oxoethyl] (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
SMILESCc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)OCC(=O)N(C)C(C)c2ccccc2)cc1
InChIInChI=1S/C23H28N2O5S/c1-17-11-13-20(14-12-17)31(28,29)25-15-7-10-21(25)23(27)30-16-22(26)24(3)18(2)19-8-5-4-6-9-19/h4-6,8-9,11-14,18,21H,7,10,15-16H2,1-3H3/t18?,21-/m0/s1
InChIKeyQOQVVFBECUGYGE-ZYZRXSCRSA-N
XLogP2.91
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.55
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 25421169
[2-(N-(2-ethoxy-2-oxoethyl)anilino)-2-oxoethyl] 1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 55306032
[2-(N-(2-ethoxy-2-oxoethyl)anilino)-2-oxoethyl] (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 55925574
[2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 55926942
[2-oxo-2-(2-propan-2-ylanilino)ethyl] (2R)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 2105579
[2-(cyclopropylamino)-2-oxoethyl] (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 11907586
(4-methylphenyl)methyl 1-(benzenesulfonyl)piperidine-2-carboxylate
CID 18227376
(2R)-N-[(2R)-2-(dimethylamino)-2-phenylethyl]-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 6600143
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] (2R)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 51648359
1,3-benzothiazol-2-ylmethyl (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 2103340
[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 55936859
[2-(1H-indol-3-yl)-2-oxoethyl] 1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 3902851

Frequently Asked Questions

What is the IUPAC name of [2-[methyl(1-phenylethyl)amino]-2-oxoethyl] (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate?
The IUPAC name of [2-[methyl(1-phenylethyl)amino]-2-oxoethyl] (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate (CID 55926315) is [2-[methyl(1-phenylethyl)amino]-2-oxoethyl] (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate.
What is the SMILES notation for [2-[methyl(1-phenylethyl)amino]-2-oxoethyl] (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate?
The canonical SMILES for [2-[methyl(1-phenylethyl)amino]-2-oxoethyl] (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate is Cc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)OCC(=O)N(C)C(C)c2ccccc2)cc1.
What is the InChIKey of [2-[methyl(1-phenylethyl)amino]-2-oxoethyl] (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate?
The InChIKey is QOQVVFBECUGYGE-ZYZRXSCRSA-N. The full InChI is InChI=1S/C23H28N2O5S/c1-17-11-13-20(14-12-17)31(28,29)25-15-7-10-21(25)23(27)30-16-22(26)24(3)18(2)19-8-5-4-6-9-19/h4-6,8-9,11-14,18,21H,7,10,15-16H2,1-3H3/t18?,21-/m0/s1.
What are the key properties of [2-[methyl(1-phenylethyl)amino]-2-oxoethyl] (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate?
[2-[methyl(1-phenylethyl)amino]-2-oxoethyl] (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate has a molecular weight of 444.55 g/mol, XLogP of 2.91, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[methyl(1-phenylethyl)amino]-2-oxoethyl] (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate is sourced from PubChem (CID 55926315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).