[2-[(2-methoxyphenyl)methyl-methylamino]-2-oxoethyl] (2S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate

C24H30N2O7S — CID 55925839

IUPAC[2-[(2-methoxyphenyl)methyl-methylamino]-2-oxoethyl] (2S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
SMILESCOc1ccccc1CN(C)C(=O)COC(=O)[C@@H]1CC(O)CN1S(=O)(=O)c1ccc(C)c(C)c1
InChIInChI=1S/C24H30N2O7S/c1-16-9-10-20(11-17(16)2)34(30,31)26-14-19(27)12-21(26)24(29)33-15-23(28)25(3)13-18-7-5-6-8-22(18)32-4/h5-11,19,21,27H,12-15H2,1-4H3/t19?,21-/m0/s1
InChIKeySFBOIWPVVBBJFY-QWAKEFERSA-N
MW490.58 g/mol
LogP1.64
Rot. Bonds8

About [2-[(2-methoxyphenyl)methyl-methylamino]-2-oxoethyl] (2S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate

[2-[(2-methoxyphenyl)methyl-methylamino]-2-oxoethyl] (2S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate (PubChem CID 55925839) has the molecular formula C24H30N2O7S and a molecular weight of 490.58 g/mol. Its IUPAC name is [2-[(2-methoxyphenyl)methyl-methylamino]-2-oxoethyl] (2S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[2-[(2-methoxyphenyl)methyl-methylamino]-2-oxoethyl] (2S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
PubChem CID55925839
Molecular FormulaC24H30N2O7S
Molecular Weight490.58 g/mol
Exact Mass490.18
IUPAC Name[2-[(2-methoxyphenyl)methyl-methylamino]-2-oxoethyl] (2S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
SMILESCOc1ccccc1CN(C)C(=O)COC(=O)[C@@H]1CC(O)CN1S(=O)(=O)c1ccc(C)c(C)c1
InChIInChI=1S/C24H30N2O7S/c1-16-9-10-20(11-17(16)2)34(30,31)26-14-19(27)12-21(26)24(29)33-15-23(28)25(3)13-18-7-5-6-8-22(18)32-4/h5-11,19,21,27H,12-15H2,1-4H3/t19?,21-/m0/s1
InChIKeySFBOIWPVVBBJFY-QWAKEFERSA-N
XLogP1.64
TPSA113.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.58
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(2-methoxyanilino)-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 55307937
(2-amino-2-oxoethyl) (2S,4S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 11934568
(2-bromophenyl)methyl 1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 55307644
[2-(2-ethylanilino)-2-oxoethyl] (2S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 55926099
[2-(2-chlorophenyl)-2-oxoethyl] (2R,4S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 40786871
[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-(2-acetylphenoxy)ethyl 1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 167767672
[2-[ethyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl] (2S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 55926820
[2-oxo-2-(3-phenylpropylamino)ethyl] 1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 55307949
[2-(1-adamantyl)-2-oxoethyl] (2S,4S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 98688989
[2-(cyclopropylamino)-2-oxoethyl] (2S,4S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 11934570

Frequently Asked Questions

What is the IUPAC name of [2-[(2-methoxyphenyl)methyl-methylamino]-2-oxoethyl] (2S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate?
The IUPAC name of [2-[(2-methoxyphenyl)methyl-methylamino]-2-oxoethyl] (2S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate (CID 55925839) is [2-[(2-methoxyphenyl)methyl-methylamino]-2-oxoethyl] (2S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate.
What is the SMILES notation for [2-[(2-methoxyphenyl)methyl-methylamino]-2-oxoethyl] (2S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate?
The canonical SMILES for [2-[(2-methoxyphenyl)methyl-methylamino]-2-oxoethyl] (2S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate is COc1ccccc1CN(C)C(=O)COC(=O)[C@@H]1CC(O)CN1S(=O)(=O)c1ccc(C)c(C)c1.
What is the InChIKey of [2-[(2-methoxyphenyl)methyl-methylamino]-2-oxoethyl] (2S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate?
The InChIKey is SFBOIWPVVBBJFY-QWAKEFERSA-N. The full InChI is InChI=1S/C24H30N2O7S/c1-16-9-10-20(11-17(16)2)34(30,31)26-14-19(27)12-21(26)24(29)33-15-23(28)25(3)13-18-7-5-6-8-22(18)32-4/h5-11,19,21,27H,12-15H2,1-4H3/t19?,21-/m0/s1.
What are the key properties of [2-[(2-methoxyphenyl)methyl-methylamino]-2-oxoethyl] (2S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate?
[2-[(2-methoxyphenyl)methyl-methylamino]-2-oxoethyl] (2S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate has a molecular weight of 490.58 g/mol, XLogP of 1.64, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-methoxyphenyl)methyl-methylamino]-2-oxoethyl] (2S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate is sourced from PubChem (CID 55925839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).