[2-(furan-2-ylmethylamino)-2-oxoethyl] 4-tert-butylbenzoate

C18H21NO4 — CID 2715190

IUPAC[2-(furan-2-ylmethylamino)-2-oxoethyl] 4-tert-butylbenzoate
SMILESCC(C)(C)c1ccc(C(=O)OCC(=O)NCc2ccco2)cc1
InChIInChI=1S/C18H21NO4/c1-18(2,3)14-8-6-13(7-9-14)17(21)23-12-16(20)19-11-15-5-4-10-22-15/h4-10H,11-12H2,1-3H3,(H,19,20)
InChIKeyCRFVKHGWAPKXJZ-UHFFFAOYSA-N
MW315.37 g/mol
LogP3.05
Rot. Bonds5

About [2-(furan-2-ylmethylamino)-2-oxoethyl] 4-tert-butylbenzoate

[2-(furan-2-ylmethylamino)-2-oxoethyl] 4-tert-butylbenzoate (PubChem CID 2715190) has the molecular formula C18H21NO4 and a molecular weight of 315.37 g/mol. Its IUPAC name is [2-(furan-2-ylmethylamino)-2-oxoethyl] 4-tert-butylbenzoate.

Molecular Properties

Compound Name[2-(furan-2-ylmethylamino)-2-oxoethyl] 4-tert-butylbenzoate
PubChem CID2715190
Molecular FormulaC18H21NO4
Molecular Weight315.37 g/mol
Exact Mass315.15
IUPAC Name[2-(furan-2-ylmethylamino)-2-oxoethyl] 4-tert-butylbenzoate
SMILESCC(C)(C)c1ccc(C(=O)OCC(=O)NCc2ccco2)cc1
InChIInChI=1S/C18H21NO4/c1-18(2,3)14-8-6-13(7-9-14)17(21)23-12-16(20)19-11-15-5-4-10-22-15/h4-10H,11-12H2,1-3H3,(H,19,20)
InChIKeyCRFVKHGWAPKXJZ-UHFFFAOYSA-N
XLogP3.05
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [2-(furan-2-ylmethylamino)-2-oxoethyl] 4-tert-butylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-(furan-2-ylmethylamino)-2-oxoethyl] 4-tert-butylbenzoate?
The IUPAC name of [2-(furan-2-ylmethylamino)-2-oxoethyl] 4-tert-butylbenzoate (CID 2715190) is [2-(furan-2-ylmethylamino)-2-oxoethyl] 4-tert-butylbenzoate.
What is the SMILES notation for [2-(furan-2-ylmethylamino)-2-oxoethyl] 4-tert-butylbenzoate?
The canonical SMILES for [2-(furan-2-ylmethylamino)-2-oxoethyl] 4-tert-butylbenzoate is CC(C)(C)c1ccc(C(=O)OCC(=O)NCc2ccco2)cc1.
What is the InChIKey of [2-(furan-2-ylmethylamino)-2-oxoethyl] 4-tert-butylbenzoate?
The InChIKey is CRFVKHGWAPKXJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO4/c1-18(2,3)14-8-6-13(7-9-14)17(21)23-12-16(20)19-11-15-5-4-10-22-15/h4-10H,11-12H2,1-3H3,(H,19,20).
What are the key properties of [2-(furan-2-ylmethylamino)-2-oxoethyl] 4-tert-butylbenzoate?
[2-(furan-2-ylmethylamino)-2-oxoethyl] 4-tert-butylbenzoate has a molecular weight of 315.37 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(furan-2-ylmethylamino)-2-oxoethyl] 4-tert-butylbenzoate is sourced from PubChem (CID 2715190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).