tert-butyl (2S)-2-[4-[(4-chlorophenyl)methylsulfamoyl]but-3-enyl]pyrrolidine-1-carboxylate

C20H29ClN2O4S — CID 57190721

IUPACtert-butyl (2S)-2-[4-[(4-chlorophenyl)methylsulfamoyl]but-3-enyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H]1CCC=CS(=O)(=O)NCc1ccc(Cl)cc1
InChIInChI=1S/C20H29ClN2O4S/c1-20(2,3)27-19(24)23-13-6-8-18(23)7-4-5-14-28(25,26)22-15-16-9-11-17(21)12-10-16/h5,9-12,14,18,22H,4,6-8,13,15H2,1-3H3/t18-/m0/s1
InChIKeyTXUCPSDATAUVOA-SFHVURJKSA-N
MW428.98 g/mol
LogP4.45
Rot. Bonds7

About tert-butyl (2S)-2-[4-[(4-chlorophenyl)methylsulfamoyl]but-3-enyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[4-[(4-chlorophenyl)methylsulfamoyl]but-3-enyl]pyrrolidine-1-carboxylate (PubChem CID 57190721) has the molecular formula C20H29ClN2O4S and a molecular weight of 428.98 g/mol. Its IUPAC name is tert-butyl (2S)-2-[4-[(4-chlorophenyl)methylsulfamoyl]but-3-enyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[4-[(4-chlorophenyl)methylsulfamoyl]but-3-enyl]pyrrolidine-1-carboxylate
PubChem CID57190721
Molecular FormulaC20H29ClN2O4S
Molecular Weight428.98 g/mol
Exact Mass428.15
IUPAC Nametert-butyl (2S)-2-[4-[(4-chlorophenyl)methylsulfamoyl]but-3-enyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H]1CCC=CS(=O)(=O)NCc1ccc(Cl)cc1
InChIInChI=1S/C20H29ClN2O4S/c1-20(2,3)27-19(24)23-13-6-8-18(23)7-4-5-14-28(25,26)22-15-16-9-11-17(21)12-10-16/h5,9-12,14,18,22H,4,6-8,13,15H2,1-3H3/t18-/m0/s1
InChIKeyTXUCPSDATAUVOA-SFHVURJKSA-N
XLogP4.45
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.98
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[4-[(4-chlorophenyl)methylsulfamoyl]but-3-enyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[4-[(4-chlorophenyl)methylsulfamoyl]but-3-enyl]pyrrolidine-1-carboxylate (CID 57190721) is tert-butyl (2S)-2-[4-[(4-chlorophenyl)methylsulfamoyl]but-3-enyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[4-[(4-chlorophenyl)methylsulfamoyl]but-3-enyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[4-[(4-chlorophenyl)methylsulfamoyl]but-3-enyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@@H]1CCC=CS(=O)(=O)NCc1ccc(Cl)cc1.
What is the InChIKey of tert-butyl (2S)-2-[4-[(4-chlorophenyl)methylsulfamoyl]but-3-enyl]pyrrolidine-1-carboxylate?
The InChIKey is TXUCPSDATAUVOA-SFHVURJKSA-N. The full InChI is InChI=1S/C20H29ClN2O4S/c1-20(2,3)27-19(24)23-13-6-8-18(23)7-4-5-14-28(25,26)22-15-16-9-11-17(21)12-10-16/h5,9-12,14,18,22H,4,6-8,13,15H2,1-3H3/t18-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[4-[(4-chlorophenyl)methylsulfamoyl]but-3-enyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[4-[(4-chlorophenyl)methylsulfamoyl]but-3-enyl]pyrrolidine-1-carboxylate has a molecular weight of 428.98 g/mol, XLogP of 4.45, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[4-[(4-chlorophenyl)methylsulfamoyl]but-3-enyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 57190721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).