methyl 5-[1-(4-but-3-ynylpiperazin-1-yl)ethyl]furan-2-carboxylate

C16H22N2O3 — CID 75445710

IUPACmethyl 5-[1-(4-but-3-ynylpiperazin-1-yl)ethyl]furan-2-carboxylate
SMILESC#CCCN1CCN(C(C)c2ccc(C(=O)OC)o2)CC1
InChIInChI=1S/C16H22N2O3/c1-4-5-8-17-9-11-18(12-10-17)13(2)14-6-7-15(21-14)16(19)20-3/h1,6-7,13H,5,8-12H2,2-3H3
InChIKeyRTYAOYXBZSNFCL-UHFFFAOYSA-N
MW290.36 g/mol
LogP1.77
Rot. Bonds5

About methyl 5-[1-(4-but-3-ynylpiperazin-1-yl)ethyl]furan-2-carboxylate

methyl 5-[1-(4-but-3-ynylpiperazin-1-yl)ethyl]furan-2-carboxylate (PubChem CID 75445710) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is methyl 5-[1-(4-but-3-ynylpiperazin-1-yl)ethyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[1-(4-but-3-ynylpiperazin-1-yl)ethyl]furan-2-carboxylate
PubChem CID75445710
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Namemethyl 5-[1-(4-but-3-ynylpiperazin-1-yl)ethyl]furan-2-carboxylate
SMILESC#CCCN1CCN(C(C)c2ccc(C(=O)OC)o2)CC1
InChIInChI=1S/C16H22N2O3/c1-4-5-8-17-9-11-18(12-10-17)13(2)14-6-7-15(21-14)16(19)20-3/h1,6-7,13H,5,8-12H2,2-3H3
InChIKeyRTYAOYXBZSNFCL-UHFFFAOYSA-N
XLogP1.77
TPSA45.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[1-(4-but-3-ynylpiperazin-1-yl)ethyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[1-(4-but-3-ynylpiperazin-1-yl)ethyl]furan-2-carboxylate (CID 75445710) is methyl 5-[1-(4-but-3-ynylpiperazin-1-yl)ethyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[1-(4-but-3-ynylpiperazin-1-yl)ethyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[1-(4-but-3-ynylpiperazin-1-yl)ethyl]furan-2-carboxylate is C#CCCN1CCN(C(C)c2ccc(C(=O)OC)o2)CC1.
What is the InChIKey of methyl 5-[1-(4-but-3-ynylpiperazin-1-yl)ethyl]furan-2-carboxylate?
The InChIKey is RTYAOYXBZSNFCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-4-5-8-17-9-11-18(12-10-17)13(2)14-6-7-15(21-14)16(19)20-3/h1,6-7,13H,5,8-12H2,2-3H3.
What are the key properties of methyl 5-[1-(4-but-3-ynylpiperazin-1-yl)ethyl]furan-2-carboxylate?
methyl 5-[1-(4-but-3-ynylpiperazin-1-yl)ethyl]furan-2-carboxylate has a molecular weight of 290.36 g/mol, XLogP of 1.77, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[1-(4-but-3-ynylpiperazin-1-yl)ethyl]furan-2-carboxylate is sourced from PubChem (CID 75445710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).