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

C22H25FN2O6S — CID 55926200

IUPAC[2-[(2-fluorophenyl)methylamino]-2-oxoethyl] (2S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
SMILESCc1ccc(S(=O)(=O)N2CC(O)C[C@H]2C(=O)OCC(=O)NCc2ccccc2F)cc1C
InChIInChI=1S/C22H25FN2O6S/c1-14-7-8-18(9-15(14)2)32(29,30)25-12-17(26)10-20(25)22(28)31-13-21(27)24-11-16-5-3-4-6-19(16)23/h3-9,17,20,26H,10-13H2,1-2H3,(H,24,27)/t17?,20-/m0/s1
InChIKeyYNOPWOHYAYFWCU-OZBJMMHXSA-N
MW464.52 g/mol
LogP1.43
Rot. Bonds7

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

[2-[(2-fluorophenyl)methylamino]-2-oxoethyl] (2S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate (PubChem CID 55926200) has the molecular formula C22H25FN2O6S and a molecular weight of 464.52 g/mol. Its IUPAC name is [2-[(2-fluorophenyl)methylamino]-2-oxoethyl] (2S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[2-[(2-fluorophenyl)methylamino]-2-oxoethyl] (2S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
PubChem CID55926200
Molecular FormulaC22H25FN2O6S
Molecular Weight464.52 g/mol
Exact Mass464.14
IUPAC Name[2-[(2-fluorophenyl)methylamino]-2-oxoethyl] (2S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
SMILESCc1ccc(S(=O)(=O)N2CC(O)C[C@H]2C(=O)OCC(=O)NCc2ccccc2F)cc1C
InChIInChI=1S/C22H25FN2O6S/c1-14-7-8-18(9-15(14)2)32(29,30)25-12-17(26)10-20(25)22(28)31-13-21(27)24-11-16-5-3-4-6-19(16)23/h3-9,17,20,26H,10-13H2,1-2H3,(H,24,27)/t17?,20-/m0/s1
InChIKeyYNOPWOHYAYFWCU-OZBJMMHXSA-N
XLogP1.43
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.52
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [2-[(2-fluorophenyl)methylamino]-2-oxoethyl] (2S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-oxo-2-(3-phenylpropylamino)ethyl] 1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 55307949
[2-(butylamino)-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 55307677
[2-(furan-2-ylmethylamino)-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 55307690
[2-(2-ethylanilino)-2-oxoethyl] (2S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 55926099
[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-(2-methoxyanilino)-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 55307937
[2-oxo-2-(pentan-3-ylamino)ethyl] (2S,4S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 8881730
(2-bromophenyl)methyl 1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 55307644
[2-(3-methylsulfanylanilino)-2-oxoethyl] (2S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 55926738

Frequently Asked Questions

What is the IUPAC name of [2-[(2-fluorophenyl)methylamino]-2-oxoethyl] (2S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate?
The IUPAC name of [2-[(2-fluorophenyl)methylamino]-2-oxoethyl] (2S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate (CID 55926200) is [2-[(2-fluorophenyl)methylamino]-2-oxoethyl] (2S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate.
What is the SMILES notation for [2-[(2-fluorophenyl)methylamino]-2-oxoethyl] (2S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate?
The canonical SMILES for [2-[(2-fluorophenyl)methylamino]-2-oxoethyl] (2S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate is Cc1ccc(S(=O)(=O)N2CC(O)C[C@H]2C(=O)OCC(=O)NCc2ccccc2F)cc1C.
What is the InChIKey of [2-[(2-fluorophenyl)methylamino]-2-oxoethyl] (2S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate?
The InChIKey is YNOPWOHYAYFWCU-OZBJMMHXSA-N. The full InChI is InChI=1S/C22H25FN2O6S/c1-14-7-8-18(9-15(14)2)32(29,30)25-12-17(26)10-20(25)22(28)31-13-21(27)24-11-16-5-3-4-6-19(16)23/h3-9,17,20,26H,10-13H2,1-2H3,(H,24,27)/t17?,20-/m0/s1.
What are the key properties of [2-[(2-fluorophenyl)methylamino]-2-oxoethyl] (2S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate?
[2-[(2-fluorophenyl)methylamino]-2-oxoethyl] (2S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate has a molecular weight of 464.52 g/mol, XLogP of 1.43, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-fluorophenyl)methylamino]-2-oxoethyl] (2S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate is sourced from PubChem (CID 55926200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).