[2-(2-methylpropylamino)-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate

C13H19NO4 — CID 2435664

IUPAC[2-(2-methylpropylamino)-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate
SMILESCc1cc(C(=O)OCC(=O)NCC(C)C)c(C)o1
InChIInChI=1S/C13H19NO4/c1-8(2)6-14-12(15)7-17-13(16)11-5-9(3)18-10(11)4/h5,8H,6-7H2,1-4H3,(H,14,15)
InChIKeyQZQNPEQLBVORQP-UHFFFAOYSA-N
MW253.30 g/mol
LogP1.83
Rot. Bonds5

About [2-(2-methylpropylamino)-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate

[2-(2-methylpropylamino)-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate (PubChem CID 2435664) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is [2-(2-methylpropylamino)-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate.

Molecular Properties

Compound Name[2-(2-methylpropylamino)-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate
PubChem CID2435664
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Name[2-(2-methylpropylamino)-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate
SMILESCc1cc(C(=O)OCC(=O)NCC(C)C)c(C)o1
InChIInChI=1S/C13H19NO4/c1-8(2)6-14-12(15)7-17-13(16)11-5-9(3)18-10(11)4/h5,8H,6-7H2,1-4H3,(H,14,15)
InChIKeyQZQNPEQLBVORQP-UHFFFAOYSA-N
XLogP1.83
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(2-methylpropylamino)-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate?
The IUPAC name of [2-(2-methylpropylamino)-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate (CID 2435664) is [2-(2-methylpropylamino)-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate.
What is the SMILES notation for [2-(2-methylpropylamino)-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate?
The canonical SMILES for [2-(2-methylpropylamino)-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate is Cc1cc(C(=O)OCC(=O)NCC(C)C)c(C)o1.
What is the InChIKey of [2-(2-methylpropylamino)-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate?
The InChIKey is QZQNPEQLBVORQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4/c1-8(2)6-14-12(15)7-17-13(16)11-5-9(3)18-10(11)4/h5,8H,6-7H2,1-4H3,(H,14,15).
What are the key properties of [2-(2-methylpropylamino)-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate?
[2-(2-methylpropylamino)-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate has a molecular weight of 253.30 g/mol, XLogP of 1.83, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methylpropylamino)-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate is sourced from PubChem (CID 2435664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).