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

C18H28N2O4S — CID 54069915

IUPACtert-butyl 4-(5-butoxycarbonylthiophen-2-yl)piperazine-1-carboxylate
SMILESCCCCOC(=O)c1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)s1
InChIInChI=1S/C18H28N2O4S/c1-5-6-13-23-16(21)14-7-8-15(25-14)19-9-11-20(12-10-19)17(22)24-18(2,3)4/h7-8H,5-6,9-13H2,1-4H3
InChIKeyMFRUWDVORSTKJE-UHFFFAOYSA-N
MW368.50 g/mol
LogP3.76
Rot. Bonds5

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

tert-butyl 4-(5-butoxycarbonylthiophen-2-yl)piperazine-1-carboxylate (PubChem CID 54069915) has the molecular formula C18H28N2O4S and a molecular weight of 368.50 g/mol. Its IUPAC name is tert-butyl 4-(5-butoxycarbonylthiophen-2-yl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(5-butoxycarbonylthiophen-2-yl)piperazine-1-carboxylate
PubChem CID54069915
Molecular FormulaC18H28N2O4S
Molecular Weight368.50 g/mol
Exact Mass368.18
IUPAC Nametert-butyl 4-(5-butoxycarbonylthiophen-2-yl)piperazine-1-carboxylate
SMILESCCCCOC(=O)c1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)s1
InChIInChI=1S/C18H28N2O4S/c1-5-6-13-23-16(21)14-7-8-15(25-14)19-9-11-20(12-10-19)17(22)24-18(2,3)4/h7-8H,5-6,9-13H2,1-4H3
InChIKeyMFRUWDVORSTKJE-UHFFFAOYSA-N
XLogP3.76
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.50
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(5-butoxycarbonylthiophen-2-yl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(5-butoxycarbonylthiophen-2-yl)piperazine-1-carboxylate (CID 54069915) is tert-butyl 4-(5-butoxycarbonylthiophen-2-yl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(5-butoxycarbonylthiophen-2-yl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(5-butoxycarbonylthiophen-2-yl)piperazine-1-carboxylate is CCCCOC(=O)c1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)s1.
What is the InChIKey of tert-butyl 4-(5-butoxycarbonylthiophen-2-yl)piperazine-1-carboxylate?
The InChIKey is MFRUWDVORSTKJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O4S/c1-5-6-13-23-16(21)14-7-8-15(25-14)19-9-11-20(12-10-19)17(22)24-18(2,3)4/h7-8H,5-6,9-13H2,1-4H3.
What are the key properties of tert-butyl 4-(5-butoxycarbonylthiophen-2-yl)piperazine-1-carboxylate?
tert-butyl 4-(5-butoxycarbonylthiophen-2-yl)piperazine-1-carboxylate has a molecular weight of 368.50 g/mol, XLogP of 3.76, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(5-butoxycarbonylthiophen-2-yl)piperazine-1-carboxylate is sourced from PubChem (CID 54069915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).