methyl (2S)-2-[(4-ethylsulfonylphenyl)carbamoyl]pyrrolidine-1-carboxylate

C15H20N2O5S — CID 95322819

IUPACmethyl (2S)-2-[(4-ethylsulfonylphenyl)carbamoyl]pyrrolidine-1-carboxylate
SMILESCCS(=O)(=O)c1ccc(NC(=O)[C@@H]2CCCN2C(=O)OC)cc1
InChIInChI=1S/C15H20N2O5S/c1-3-23(20,21)12-8-6-11(7-9-12)16-14(18)13-5-4-10-17(13)15(19)22-2/h6-9,13H,3-5,10H2,1-2H3,(H,16,18)/t13-/m0/s1
InChIKeyUWKJRJJDPZOMNU-ZDUSSCGKSA-N
MW340.40 g/mol
LogP1.65
Rot. Bonds4

About methyl (2S)-2-[(4-ethylsulfonylphenyl)carbamoyl]pyrrolidine-1-carboxylate

methyl (2S)-2-[(4-ethylsulfonylphenyl)carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 95322819) has the molecular formula C15H20N2O5S and a molecular weight of 340.40 g/mol. Its IUPAC name is methyl (2S)-2-[(4-ethylsulfonylphenyl)carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-2-[(4-ethylsulfonylphenyl)carbamoyl]pyrrolidine-1-carboxylate
PubChem CID95322819
Molecular FormulaC15H20N2O5S
Molecular Weight340.40 g/mol
Exact Mass340.11
IUPAC Namemethyl (2S)-2-[(4-ethylsulfonylphenyl)carbamoyl]pyrrolidine-1-carboxylate
SMILESCCS(=O)(=O)c1ccc(NC(=O)[C@@H]2CCCN2C(=O)OC)cc1
InChIInChI=1S/C15H20N2O5S/c1-3-23(20,21)12-8-6-11(7-9-12)16-14(18)13-5-4-10-17(13)15(19)22-2/h6-9,13H,3-5,10H2,1-2H3,(H,16,18)/t13-/m0/s1
InChIKeyUWKJRJJDPZOMNU-ZDUSSCGKSA-N
XLogP1.65
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[(4-acetylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 110754583
methyl 2-[(4-propan-2-ylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 110754545
methyl (2S)-2-[[3-(dimethylsulfamoyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate
CID 52522731
1-butanoyl-N-phenylpyrrolidine-2-carboxamide
CID 47156007
tert-butyl 2-[(4-methoxyphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 2876068
tert-butyl (2R)-2-[(4-methoxyphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 797689
(2R)-2-N-(4-acetamidophenyl)-1-N-(4-methoxyphenyl)pyrrolidine-1,2-dicarboxamide
CID 1468944
(2S)-1-(2-methoxyacetyl)-N-[4-[2-[4-[[(2S)-1-(2-methoxyacetyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide
CID 91589177
tert-butyl (2S)-2-[[4-(hydroxymethyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate
CID 172641100
1-(2-methylpropanoyl)-N-[4-(propan-2-ylsulfamoyl)phenyl]pyrrolidine-2-carboxamide
CID 55875608
2-N-(4-acetamidophenyl)-1-N-(4-ethoxyphenyl)pyrrolidine-1,2-dicarboxamide
CID 3230278
methyl 2-[(2-bromophenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 110754602

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(4-ethylsulfonylphenyl)carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of methyl (2S)-2-[(4-ethylsulfonylphenyl)carbamoyl]pyrrolidine-1-carboxylate (CID 95322819) is methyl (2S)-2-[(4-ethylsulfonylphenyl)carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for methyl (2S)-2-[(4-ethylsulfonylphenyl)carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for methyl (2S)-2-[(4-ethylsulfonylphenyl)carbamoyl]pyrrolidine-1-carboxylate is CCS(=O)(=O)c1ccc(NC(=O)[C@@H]2CCCN2C(=O)OC)cc1.
What is the InChIKey of methyl (2S)-2-[(4-ethylsulfonylphenyl)carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is UWKJRJJDPZOMNU-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H20N2O5S/c1-3-23(20,21)12-8-6-11(7-9-12)16-14(18)13-5-4-10-17(13)15(19)22-2/h6-9,13H,3-5,10H2,1-2H3,(H,16,18)/t13-/m0/s1.
What are the key properties of methyl (2S)-2-[(4-ethylsulfonylphenyl)carbamoyl]pyrrolidine-1-carboxylate?
methyl (2S)-2-[(4-ethylsulfonylphenyl)carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 340.40 g/mol, XLogP of 1.65, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(4-ethylsulfonylphenyl)carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 95322819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).