tert-butyl 4-(5-methoxycarbonylthiophen-2-yl)piperazine-1-carboxylate

C15H22N2O4S — CID 57440414

IUPACtert-butyl 4-(5-methoxycarbonylthiophen-2-yl)piperazine-1-carboxylate
SMILESCOC(=O)c1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)s1
InChIInChI=1S/C15H22N2O4S/c1-15(2,3)21-14(19)17-9-7-16(8-10-17)12-6-5-11(22-12)13(18)20-4/h5-6H,7-10H2,1-4H3
InChIKeySXAKOWISBMZJKE-UHFFFAOYSA-N
MW326.42 g/mol
LogP2.59
Rot. Bonds2

About tert-butyl 4-(5-methoxycarbonylthiophen-2-yl)piperazine-1-carboxylate

tert-butyl 4-(5-methoxycarbonylthiophen-2-yl)piperazine-1-carboxylate (PubChem CID 57440414) has the molecular formula C15H22N2O4S and a molecular weight of 326.42 g/mol. Its IUPAC name is tert-butyl 4-(5-methoxycarbonylthiophen-2-yl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(5-methoxycarbonylthiophen-2-yl)piperazine-1-carboxylate
PubChem CID57440414
Molecular FormulaC15H22N2O4S
Molecular Weight326.42 g/mol
Exact Mass326.13
IUPAC Nametert-butyl 4-(5-methoxycarbonylthiophen-2-yl)piperazine-1-carboxylate
SMILESCOC(=O)c1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)s1
InChIInChI=1S/C15H22N2O4S/c1-15(2,3)21-14(19)17-9-7-16(8-10-17)12-6-5-11(22-12)13(18)20-4/h5-6H,7-10H2,1-4H3
InChIKeySXAKOWISBMZJKE-UHFFFAOYSA-N
XLogP2.59
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(5-methoxycarbonylthiophen-2-yl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(5-methoxycarbonylthiophen-2-yl)piperazine-1-carboxylate (CID 57440414) is tert-butyl 4-(5-methoxycarbonylthiophen-2-yl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(5-methoxycarbonylthiophen-2-yl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(5-methoxycarbonylthiophen-2-yl)piperazine-1-carboxylate is COC(=O)c1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)s1.
What is the InChIKey of tert-butyl 4-(5-methoxycarbonylthiophen-2-yl)piperazine-1-carboxylate?
The InChIKey is SXAKOWISBMZJKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O4S/c1-15(2,3)21-14(19)17-9-7-16(8-10-17)12-6-5-11(22-12)13(18)20-4/h5-6H,7-10H2,1-4H3.
What are the key properties of tert-butyl 4-(5-methoxycarbonylthiophen-2-yl)piperazine-1-carboxylate?
tert-butyl 4-(5-methoxycarbonylthiophen-2-yl)piperazine-1-carboxylate has a molecular weight of 326.42 g/mol, XLogP of 2.59, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(5-methoxycarbonylthiophen-2-yl)piperazine-1-carboxylate is sourced from PubChem (CID 57440414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).