tert-butyl (2S)-4-(3-chlorophenyl)-2-(2-ethylsulfonylethyl)-5-oxopiperazine-1-carboxylate

C19H27ClN2O5S — CID 67588985

IUPACtert-butyl (2S)-4-(3-chlorophenyl)-2-(2-ethylsulfonylethyl)-5-oxopiperazine-1-carboxylate
SMILESCCS(=O)(=O)CC[C@H]1CN(c2cccc(Cl)c2)C(=O)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C19H27ClN2O5S/c1-5-28(25,26)10-9-16-12-21(15-8-6-7-14(20)11-15)17(23)13-22(16)18(24)27-19(2,3)4/h6-8,11,16H,5,9-10,12-13H2,1-4H3/t16-/m0/s1
InChIKeyMPLOFSBTLIMDBF-INIZCTEOSA-N
MW430.95 g/mol
LogP3.12
Rot. Bonds5

About tert-butyl (2S)-4-(3-chlorophenyl)-2-(2-ethylsulfonylethyl)-5-oxopiperazine-1-carboxylate

tert-butyl (2S)-4-(3-chlorophenyl)-2-(2-ethylsulfonylethyl)-5-oxopiperazine-1-carboxylate (PubChem CID 67588985) has the molecular formula C19H27ClN2O5S and a molecular weight of 430.95 g/mol. Its IUPAC name is tert-butyl (2S)-4-(3-chlorophenyl)-2-(2-ethylsulfonylethyl)-5-oxopiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-4-(3-chlorophenyl)-2-(2-ethylsulfonylethyl)-5-oxopiperazine-1-carboxylate
PubChem CID67588985
Molecular FormulaC19H27ClN2O5S
Molecular Weight430.95 g/mol
Exact Mass430.13
IUPAC Nametert-butyl (2S)-4-(3-chlorophenyl)-2-(2-ethylsulfonylethyl)-5-oxopiperazine-1-carboxylate
SMILESCCS(=O)(=O)CC[C@H]1CN(c2cccc(Cl)c2)C(=O)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C19H27ClN2O5S/c1-5-28(25,26)10-9-16-12-21(15-8-6-7-14(20)11-15)17(23)13-22(16)18(24)27-19(2,3)4/h6-8,11,16H,5,9-10,12-13H2,1-4H3/t16-/m0/s1
InChIKeyMPLOFSBTLIMDBF-INIZCTEOSA-N
XLogP3.12
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.95
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl (2S)-4-(3-chlorophenyl)-2-(2-ethylsulfonylethyl)-5-oxopiperazine-1-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-4-(3-chlorophenyl)-2-(2-ethylsulfonylethyl)-5-oxopiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-4-(3-chlorophenyl)-2-(2-ethylsulfonylethyl)-5-oxopiperazine-1-carboxylate (CID 67588985) is tert-butyl (2S)-4-(3-chlorophenyl)-2-(2-ethylsulfonylethyl)-5-oxopiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-4-(3-chlorophenyl)-2-(2-ethylsulfonylethyl)-5-oxopiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-4-(3-chlorophenyl)-2-(2-ethylsulfonylethyl)-5-oxopiperazine-1-carboxylate is CCS(=O)(=O)CC[C@H]1CN(c2cccc(Cl)c2)C(=O)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-4-(3-chlorophenyl)-2-(2-ethylsulfonylethyl)-5-oxopiperazine-1-carboxylate?
The InChIKey is MPLOFSBTLIMDBF-INIZCTEOSA-N. The full InChI is InChI=1S/C19H27ClN2O5S/c1-5-28(25,26)10-9-16-12-21(15-8-6-7-14(20)11-15)17(23)13-22(16)18(24)27-19(2,3)4/h6-8,11,16H,5,9-10,12-13H2,1-4H3/t16-/m0/s1.
What are the key properties of tert-butyl (2S)-4-(3-chlorophenyl)-2-(2-ethylsulfonylethyl)-5-oxopiperazine-1-carboxylate?
tert-butyl (2S)-4-(3-chlorophenyl)-2-(2-ethylsulfonylethyl)-5-oxopiperazine-1-carboxylate has a molecular weight of 430.95 g/mol, XLogP of 3.12, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-4-(3-chlorophenyl)-2-(2-ethylsulfonylethyl)-5-oxopiperazine-1-carboxylate is sourced from PubChem (CID 67588985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).