ditert-butyl 2-[(E)-3-thiophen-2-ylprop-2-enyl]piperazine-1,4-dicarboxylate

C21H32N2O4S — CID 22710547

IUPACditert-butyl 2-[(E)-3-thiophen-2-ylprop-2-enyl]piperazine-1,4-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)OC(C)(C)C)C(C/C=C/c2cccs2)C1
InChIInChI=1S/C21H32N2O4S/c1-20(2,3)26-18(24)22-12-13-23(19(25)27-21(4,5)6)16(15-22)9-7-10-17-11-8-14-28-17/h7-8,10-11,14,16H,9,12-13,15H2,1-6H3/b10-7+
InChIKeyMQBRMNDBPXAEBR-JXMROGBWSA-N
MW408.56 g/mol
LogP5.01
Rot. Bonds3

About ditert-butyl 2-[(E)-3-thiophen-2-ylprop-2-enyl]piperazine-1,4-dicarboxylate

ditert-butyl 2-[(E)-3-thiophen-2-ylprop-2-enyl]piperazine-1,4-dicarboxylate (PubChem CID 22710547) has the molecular formula C21H32N2O4S and a molecular weight of 408.56 g/mol. Its IUPAC name is ditert-butyl 2-[(E)-3-thiophen-2-ylprop-2-enyl]piperazine-1,4-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl 2-[(E)-3-thiophen-2-ylprop-2-enyl]piperazine-1,4-dicarboxylate
PubChem CID22710547
Molecular FormulaC21H32N2O4S
Molecular Weight408.56 g/mol
Exact Mass408.21
IUPAC Nameditert-butyl 2-[(E)-3-thiophen-2-ylprop-2-enyl]piperazine-1,4-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)OC(C)(C)C)C(C/C=C/c2cccs2)C1
InChIInChI=1S/C21H32N2O4S/c1-20(2,3)26-18(24)22-12-13-23(19(25)27-21(4,5)6)16(15-22)9-7-10-17-11-8-14-28-17/h7-8,10-11,14,16H,9,12-13,15H2,1-6H3/b10-7+
InChIKeyMQBRMNDBPXAEBR-JXMROGBWSA-N
XLogP5.01
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.56
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ditert-butyl 2-[(E)-3-thiophen-2-ylprop-2-enyl]piperazine-1,4-dicarboxylate?
The IUPAC name of ditert-butyl 2-[(E)-3-thiophen-2-ylprop-2-enyl]piperazine-1,4-dicarboxylate (CID 22710547) is ditert-butyl 2-[(E)-3-thiophen-2-ylprop-2-enyl]piperazine-1,4-dicarboxylate.
What is the SMILES notation for ditert-butyl 2-[(E)-3-thiophen-2-ylprop-2-enyl]piperazine-1,4-dicarboxylate?
The canonical SMILES for ditert-butyl 2-[(E)-3-thiophen-2-ylprop-2-enyl]piperazine-1,4-dicarboxylate is CC(C)(C)OC(=O)N1CCN(C(=O)OC(C)(C)C)C(C/C=C/c2cccs2)C1.
What is the InChIKey of ditert-butyl 2-[(E)-3-thiophen-2-ylprop-2-enyl]piperazine-1,4-dicarboxylate?
The InChIKey is MQBRMNDBPXAEBR-JXMROGBWSA-N. The full InChI is InChI=1S/C21H32N2O4S/c1-20(2,3)26-18(24)22-12-13-23(19(25)27-21(4,5)6)16(15-22)9-7-10-17-11-8-14-28-17/h7-8,10-11,14,16H,9,12-13,15H2,1-6H3/b10-7+.
What are the key properties of ditert-butyl 2-[(E)-3-thiophen-2-ylprop-2-enyl]piperazine-1,4-dicarboxylate?
ditert-butyl 2-[(E)-3-thiophen-2-ylprop-2-enyl]piperazine-1,4-dicarboxylate has a molecular weight of 408.56 g/mol, XLogP of 5.01, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 2-[(E)-3-thiophen-2-ylprop-2-enyl]piperazine-1,4-dicarboxylate is sourced from PubChem (CID 22710547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).