2-methylpropyl 3-oxo-4-thiophen-3-ylpiperazine-1-carboxylate

C13H18N2O3S — CID 67085110

IUPAC2-methylpropyl 3-oxo-4-thiophen-3-ylpiperazine-1-carboxylate
SMILESCC(C)COC(=O)N1CCN(c2ccsc2)C(=O)C1
InChIInChI=1S/C13H18N2O3S/c1-10(2)8-18-13(17)14-4-5-15(12(16)7-14)11-3-6-19-9-11/h3,6,9-10H,4-5,7-8H2,1-2H3
InChIKeyRJUWTMVLROMDDZ-UHFFFAOYSA-N
MW282.36 g/mol
LogP2.19
Rot. Bonds3

About 2-methylpropyl 3-oxo-4-thiophen-3-ylpiperazine-1-carboxylate

2-methylpropyl 3-oxo-4-thiophen-3-ylpiperazine-1-carboxylate (PubChem CID 67085110) has the molecular formula C13H18N2O3S and a molecular weight of 282.36 g/mol. Its IUPAC name is 2-methylpropyl 3-oxo-4-thiophen-3-ylpiperazine-1-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 3-oxo-4-thiophen-3-ylpiperazine-1-carboxylate
PubChem CID67085110
Molecular FormulaC13H18N2O3S
Molecular Weight282.36 g/mol
Exact Mass282.10
IUPAC Name2-methylpropyl 3-oxo-4-thiophen-3-ylpiperazine-1-carboxylate
SMILESCC(C)COC(=O)N1CCN(c2ccsc2)C(=O)C1
InChIInChI=1S/C13H18N2O3S/c1-10(2)8-18-13(17)14-4-5-15(12(16)7-14)11-3-6-19-9-11/h3,6,9-10H,4-5,7-8H2,1-2H3
InChIKeyRJUWTMVLROMDDZ-UHFFFAOYSA-N
XLogP2.19
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.36
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 3-oxo-4-thiophen-3-ylpiperazine-1-carboxylate?
The IUPAC name of 2-methylpropyl 3-oxo-4-thiophen-3-ylpiperazine-1-carboxylate (CID 67085110) is 2-methylpropyl 3-oxo-4-thiophen-3-ylpiperazine-1-carboxylate.
What is the SMILES notation for 2-methylpropyl 3-oxo-4-thiophen-3-ylpiperazine-1-carboxylate?
The canonical SMILES for 2-methylpropyl 3-oxo-4-thiophen-3-ylpiperazine-1-carboxylate is CC(C)COC(=O)N1CCN(c2ccsc2)C(=O)C1.
What is the InChIKey of 2-methylpropyl 3-oxo-4-thiophen-3-ylpiperazine-1-carboxylate?
The InChIKey is RJUWTMVLROMDDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3S/c1-10(2)8-18-13(17)14-4-5-15(12(16)7-14)11-3-6-19-9-11/h3,6,9-10H,4-5,7-8H2,1-2H3.
What are the key properties of 2-methylpropyl 3-oxo-4-thiophen-3-ylpiperazine-1-carboxylate?
2-methylpropyl 3-oxo-4-thiophen-3-ylpiperazine-1-carboxylate has a molecular weight of 282.36 g/mol, XLogP of 2.19, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 3-oxo-4-thiophen-3-ylpiperazine-1-carboxylate is sourced from PubChem (CID 67085110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).