methyl 2-[3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enoyl-ethylamino]acetate

C16H19NO4 — CID 76899075

IUPACmethyl 2-[3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enoyl-ethylamino]acetate
SMILESCCN(CC(=O)OC)C(=O)C=Cc1ccc2c(c1)CCO2
InChIInChI=1S/C16H19NO4/c1-3-17(11-16(19)20-2)15(18)7-5-12-4-6-14-13(10-12)8-9-21-14/h4-7,10H,3,8-9,11H2,1-2H3
InChIKeyPJQNXVLECXGPOG-UHFFFAOYSA-N
MW289.33 g/mol
LogP1.66
Rot. Bonds5

About methyl 2-[3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enoyl-ethylamino]acetate

methyl 2-[3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enoyl-ethylamino]acetate (PubChem CID 76899075) has the molecular formula C16H19NO4 and a molecular weight of 289.33 g/mol. Its IUPAC name is methyl 2-[3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enoyl-ethylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enoyl-ethylamino]acetate
PubChem CID76899075
Molecular FormulaC16H19NO4
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC Namemethyl 2-[3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enoyl-ethylamino]acetate
SMILESCCN(CC(=O)OC)C(=O)C=Cc1ccc2c(c1)CCO2
InChIInChI=1S/C16H19NO4/c1-3-17(11-16(19)20-2)15(18)7-5-12-4-6-14-13(10-12)8-9-21-14/h4-7,10H,3,8-9,11H2,1-2H3
InChIKeyPJQNXVLECXGPOG-UHFFFAOYSA-N
XLogP1.66
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[3-(1,3-benzodioxol-5-yl)prop-2-enoyl-ethylamino]acetate
CID 76899054
methyl 2-[3-(4-carbamoylphenyl)prop-2-enoyl-ethylamino]acetate
CID 76911613
methyl 2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]-ethylamino]acetate
CID 54979370
propyl 3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enoate
CID 112725026
3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enamide
CID 74868098
(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-ethyl-N-(6-methoxy-3-pyridinyl)prop-2-enamide
CID 75364562
2-[3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enoyl-methylamino]butanoic acid
CID 76930433
(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-(2-hydroxyethyl)-N-prop-2-enylprop-2-enamide
CID 115776317
ethyl 4-(2,3-dihydro-1-benzofuran-5-yl)but-3-enoate
CID 170796261
N-[3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enyl]acetamide
CID 169465576
(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-(2-hydroxy-2-methylpentyl)prop-2-enamide
CID 103713325
fluoro (E)-3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enoate
CID 143200425

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enoyl-ethylamino]acetate?
The IUPAC name of methyl 2-[3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enoyl-ethylamino]acetate (CID 76899075) is methyl 2-[3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enoyl-ethylamino]acetate.
What is the SMILES notation for methyl 2-[3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enoyl-ethylamino]acetate?
The canonical SMILES for methyl 2-[3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enoyl-ethylamino]acetate is CCN(CC(=O)OC)C(=O)C=Cc1ccc2c(c1)CCO2.
What is the InChIKey of methyl 2-[3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enoyl-ethylamino]acetate?
The InChIKey is PJQNXVLECXGPOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO4/c1-3-17(11-16(19)20-2)15(18)7-5-12-4-6-14-13(10-12)8-9-21-14/h4-7,10H,3,8-9,11H2,1-2H3.
What are the key properties of methyl 2-[3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enoyl-ethylamino]acetate?
methyl 2-[3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enoyl-ethylamino]acetate has a molecular weight of 289.33 g/mol, XLogP of 1.66, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enoyl-ethylamino]acetate is sourced from PubChem (CID 76899075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).