[2-(furan-2-ylmethylamino)-2-oxoethyl] 3,4-dimethoxybenzoate

C16H17NO6 — CID 2355594

IUPAC[2-(furan-2-ylmethylamino)-2-oxoethyl] 3,4-dimethoxybenzoate
SMILESCOc1ccc(C(=O)OCC(=O)NCc2ccco2)cc1OC
InChIInChI=1S/C16H17NO6/c1-20-13-6-5-11(8-14(13)21-2)16(19)23-10-15(18)17-9-12-4-3-7-22-12/h3-8H,9-10H2,1-2H3,(H,17,18)
InChIKeyLVZDBDBWACWPID-UHFFFAOYSA-N
MW319.31 g/mol
LogP1.77
Rot. Bonds7

About [2-(furan-2-ylmethylamino)-2-oxoethyl] 3,4-dimethoxybenzoate

[2-(furan-2-ylmethylamino)-2-oxoethyl] 3,4-dimethoxybenzoate (PubChem CID 2355594) has the molecular formula C16H17NO6 and a molecular weight of 319.31 g/mol. Its IUPAC name is [2-(furan-2-ylmethylamino)-2-oxoethyl] 3,4-dimethoxybenzoate.

Molecular Properties

Compound Name[2-(furan-2-ylmethylamino)-2-oxoethyl] 3,4-dimethoxybenzoate
PubChem CID2355594
Molecular FormulaC16H17NO6
Molecular Weight319.31 g/mol
Exact Mass319.11
IUPAC Name[2-(furan-2-ylmethylamino)-2-oxoethyl] 3,4-dimethoxybenzoate
SMILESCOc1ccc(C(=O)OCC(=O)NCc2ccco2)cc1OC
InChIInChI=1S/C16H17NO6/c1-20-13-6-5-11(8-14(13)21-2)16(19)23-10-15(18)17-9-12-4-3-7-22-12/h3-8H,9-10H2,1-2H3,(H,17,18)
InChIKeyLVZDBDBWACWPID-UHFFFAOYSA-N
XLogP1.77
TPSA87.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.31
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(furan-2-ylmethylamino)-2-oxoethyl] 3,4-dimethoxybenzoate?
The IUPAC name of [2-(furan-2-ylmethylamino)-2-oxoethyl] 3,4-dimethoxybenzoate (CID 2355594) is [2-(furan-2-ylmethylamino)-2-oxoethyl] 3,4-dimethoxybenzoate.
What is the SMILES notation for [2-(furan-2-ylmethylamino)-2-oxoethyl] 3,4-dimethoxybenzoate?
The canonical SMILES for [2-(furan-2-ylmethylamino)-2-oxoethyl] 3,4-dimethoxybenzoate is COc1ccc(C(=O)OCC(=O)NCc2ccco2)cc1OC.
What is the InChIKey of [2-(furan-2-ylmethylamino)-2-oxoethyl] 3,4-dimethoxybenzoate?
The InChIKey is LVZDBDBWACWPID-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO6/c1-20-13-6-5-11(8-14(13)21-2)16(19)23-10-15(18)17-9-12-4-3-7-22-12/h3-8H,9-10H2,1-2H3,(H,17,18).
What are the key properties of [2-(furan-2-ylmethylamino)-2-oxoethyl] 3,4-dimethoxybenzoate?
[2-(furan-2-ylmethylamino)-2-oxoethyl] 3,4-dimethoxybenzoate has a molecular weight of 319.31 g/mol, XLogP of 1.77, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(furan-2-ylmethylamino)-2-oxoethyl] 3,4-dimethoxybenzoate is sourced from PubChem (CID 2355594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).