2-(2-acetylphenoxy)ethyl 1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate

C23H27NO7S — CID 167767672

IUPAC2-(2-acetylphenoxy)ethyl 1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
SMILESCC(=O)c1ccccc1OCCOC(=O)C1CC(O)CN1S(=O)(=O)c1ccc(C)c(C)c1
InChIInChI=1S/C23H27NO7S/c1-15-8-9-19(12-16(15)2)32(28,29)24-14-18(26)13-21(24)23(27)31-11-10-30-22-7-5-4-6-20(22)17(3)25/h4-9,12,18,21,26H,10-11,13-14H2,1-3H3
InChIKeyWYCGIZGAYGRDBK-UHFFFAOYSA-N
MW461.54 g/mol
LogP2.25
Rot. Bonds8

About 2-(2-acetylphenoxy)ethyl 1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate

2-(2-acetylphenoxy)ethyl 1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate (PubChem CID 167767672) has the molecular formula C23H27NO7S and a molecular weight of 461.54 g/mol. Its IUPAC name is 2-(2-acetylphenoxy)ethyl 1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate.

Molecular Properties

Compound Name2-(2-acetylphenoxy)ethyl 1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
PubChem CID167767672
Molecular FormulaC23H27NO7S
Molecular Weight461.54 g/mol
Exact Mass461.15
IUPAC Name2-(2-acetylphenoxy)ethyl 1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
SMILESCC(=O)c1ccccc1OCCOC(=O)C1CC(O)CN1S(=O)(=O)c1ccc(C)c(C)c1
InChIInChI=1S/C23H27NO7S/c1-15-8-9-19(12-16(15)2)32(28,29)24-14-18(26)13-21(24)23(27)31-11-10-30-22-7-5-4-6-20(22)17(3)25/h4-9,12,18,21,26H,10-11,13-14H2,1-3H3
InChIKeyWYCGIZGAYGRDBK-UHFFFAOYSA-N
XLogP2.25
TPSA110.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.54
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[2-(2-chlorophenyl)-2-oxoethyl] (2R,4S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 40786871
(2-amino-2-oxoethyl) (2S,4S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 11934568
[2-(2-methoxyanilino)-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 55307937
(2-bromophenyl)methyl 1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 55307644
[2-(carbamoylamino)-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 55307662
[2-oxo-2-(3-phenylpropylamino)ethyl] 1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 55307949
[2-[(2-methoxyphenyl)methyl-methylamino]-2-oxoethyl] (2S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 55925839
[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-(furan-2-ylmethylamino)-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 55307690
(4-carbamoylphenyl)methyl (2S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 55935309
[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-acetylphenoxy)ethyl 1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate?
The IUPAC name of 2-(2-acetylphenoxy)ethyl 1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate (CID 167767672) is 2-(2-acetylphenoxy)ethyl 1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate.
What is the SMILES notation for 2-(2-acetylphenoxy)ethyl 1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate?
The canonical SMILES for 2-(2-acetylphenoxy)ethyl 1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate is CC(=O)c1ccccc1OCCOC(=O)C1CC(O)CN1S(=O)(=O)c1ccc(C)c(C)c1.
What is the InChIKey of 2-(2-acetylphenoxy)ethyl 1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate?
The InChIKey is WYCGIZGAYGRDBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO7S/c1-15-8-9-19(12-16(15)2)32(28,29)24-14-18(26)13-21(24)23(27)31-11-10-30-22-7-5-4-6-20(22)17(3)25/h4-9,12,18,21,26H,10-11,13-14H2,1-3H3.
What are the key properties of 2-(2-acetylphenoxy)ethyl 1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate?
2-(2-acetylphenoxy)ethyl 1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate has a molecular weight of 461.54 g/mol, XLogP of 2.25, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-acetylphenoxy)ethyl 1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate is sourced from PubChem (CID 167767672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).