benzyl (2S)-2-[[3-(4-methylsulfonylphenyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate

C26H26N2O5S — CID 23582881

IUPACbenzyl (2S)-2-[[3-(4-methylsulfonylphenyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCS(=O)(=O)c1ccc(-c2cccc(NC(=O)[C@@H]3CCCN3C(=O)OCc3ccccc3)c2)cc1
InChIInChI=1S/C26H26N2O5S/c1-34(31,32)23-14-12-20(13-15-23)21-9-5-10-22(17-21)27-25(29)24-11-6-16-28(24)26(30)33-18-19-7-3-2-4-8-19/h2-5,7-10,12-15,17,24H,6,11,16,18H2,1H3,(H,27,29)/t24-/m0/s1
InChIKeyIRHYTXHFBQXTTI-DEOSSOPVSA-N
MW478.57 g/mol
LogP4.50
Rot. Bonds6

About benzyl (2S)-2-[[3-(4-methylsulfonylphenyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate

benzyl (2S)-2-[[3-(4-methylsulfonylphenyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 23582881) has the molecular formula C26H26N2O5S and a molecular weight of 478.57 g/mol. Its IUPAC name is benzyl (2S)-2-[[3-(4-methylsulfonylphenyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S)-2-[[3-(4-methylsulfonylphenyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate
PubChem CID23582881
Molecular FormulaC26H26N2O5S
Molecular Weight478.57 g/mol
Exact Mass478.16
IUPAC Namebenzyl (2S)-2-[[3-(4-methylsulfonylphenyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCS(=O)(=O)c1ccc(-c2cccc(NC(=O)[C@@H]3CCCN3C(=O)OCc3ccccc3)c2)cc1
InChIInChI=1S/C26H26N2O5S/c1-34(31,32)23-14-12-20(13-15-23)21-9-5-10-22(17-21)27-25(29)24-11-6-16-28(24)26(30)33-18-19-7-3-2-4-8-19/h2-5,7-10,12-15,17,24H,6,11,16,18H2,1H3,(H,27,29)/t24-/m0/s1
InChIKeyIRHYTXHFBQXTTI-DEOSSOPVSA-N
XLogP4.50
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.57
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl (2S)-2-[[3-(4-acetylphenyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate
CID 23581909
benzyl (2S)-2-[[3-(3-methoxyphenyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate
CID 23582416
benzyl (2S)-2-[[3-(1,3-benzodioxol-5-yl)phenyl]carbamoyl]pyrrolidine-1-carboxylate
CID 23582878
benzyl 2-[[3-(3H-benzimidazol-5-yl)phenyl]carbamoyl]pyrrolidine-1-carboxylate
CID 69025750
benzyl 2-[(3-quinolin-3-ylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 69025072
benzyl (2R)-2-(naphthalen-2-ylcarbamoyl)pyrrolidine-1-carboxylate
CID 6958654
benzyl (2S)-2-(naphthalen-2-ylcarbamoyl)pyrrolidine-1-carboxylate
CID 10109941
benzyl 2-[(4-hydroxyphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 84577175
benzyl 2-[[3-(2-oxochromen-3-yl)phenyl]carbamoyl]pyrrolidine-1-carboxylate
CID 76694205
N-(3-methylsulfonylphenyl)-1-(2-phenylacetyl)pyrrolidine-2-carboxamide
CID 47720811
benzyl 2-[(4-tert-butylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 91182280
benzyl 2-[(4-iodophenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 46502069

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[[3-(4-methylsulfonylphenyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2S)-2-[[3-(4-methylsulfonylphenyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate (CID 23582881) is benzyl (2S)-2-[[3-(4-methylsulfonylphenyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2S)-2-[[3-(4-methylsulfonylphenyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2S)-2-[[3-(4-methylsulfonylphenyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate is CS(=O)(=O)c1ccc(-c2cccc(NC(=O)[C@@H]3CCCN3C(=O)OCc3ccccc3)c2)cc1.
What is the InChIKey of benzyl (2S)-2-[[3-(4-methylsulfonylphenyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is IRHYTXHFBQXTTI-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H26N2O5S/c1-34(31,32)23-14-12-20(13-15-23)21-9-5-10-22(17-21)27-25(29)24-11-6-16-28(24)26(30)33-18-19-7-3-2-4-8-19/h2-5,7-10,12-15,17,24H,6,11,16,18H2,1H3,(H,27,29)/t24-/m0/s1.
What are the key properties of benzyl (2S)-2-[[3-(4-methylsulfonylphenyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate?
benzyl (2S)-2-[[3-(4-methylsulfonylphenyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 478.57 g/mol, XLogP of 4.50, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[[3-(4-methylsulfonylphenyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 23582881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).