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

C15H17NO5 — CID 76899054

IUPACmethyl 2-[3-(1,3-benzodioxol-5-yl)prop-2-enoyl-ethylamino]acetate
SMILESCCN(CC(=O)OC)C(=O)C=Cc1ccc2c(c1)OCO2
InChIInChI=1S/C15H17NO5/c1-3-16(9-15(18)19-2)14(17)7-5-11-4-6-12-13(8-11)21-10-20-12/h4-8H,3,9-10H2,1-2H3
InChIKeyFYZIYUBTAZPUOH-UHFFFAOYSA-N
MW291.30 g/mol
LogP1.45
Rot. Bonds5

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

methyl 2-[3-(1,3-benzodioxol-5-yl)prop-2-enoyl-ethylamino]acetate (PubChem CID 76899054) has the molecular formula C15H17NO5 and a molecular weight of 291.30 g/mol. Its IUPAC name is methyl 2-[3-(1,3-benzodioxol-5-yl)prop-2-enoyl-ethylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[3-(1,3-benzodioxol-5-yl)prop-2-enoyl-ethylamino]acetate
PubChem CID76899054
Molecular FormulaC15H17NO5
Molecular Weight291.30 g/mol
Exact Mass291.11
IUPAC Namemethyl 2-[3-(1,3-benzodioxol-5-yl)prop-2-enoyl-ethylamino]acetate
SMILESCCN(CC(=O)OC)C(=O)C=Cc1ccc2c(c1)OCO2
InChIInChI=1S/C15H17NO5/c1-3-16(9-15(18)19-2)14(17)7-5-11-4-6-12-13(8-11)21-10-20-12/h4-8H,3,9-10H2,1-2H3
InChIKeyFYZIYUBTAZPUOH-UHFFFAOYSA-N
XLogP1.45
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.30
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-methylamino]acetate
CID 43407445
methyl 2-[3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enoyl-ethylamino]acetate
CID 76899075
5-(1,3-benzodioxol-5-yl)-N,N-diethylpenta-2,4-dienamide
CID 3054389
methyl 2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]-ethylamino]acetate
CID 54979370
(E)-3-(1,3-benzodioxol-5-yl)-N-ethyl-N-(furan-2-ylmethyl)prop-2-enamide
CID 67516457
5-(1,3-benzodioxol-5-yl)-N-ethyl-N-propylpenta-2,4-dienamide
CID 123527909
(2E,4E)-5-(1,3-benzodioxol-5-yl)-N-ethyl-N-propylpenta-2,4-dienamide
CID 90335471
(Z)-3-(1,3-benzodioxol-5-yl)-N-methoxyprop-2-enamide
CID 94654403
(Z)-4-(1,3-benzodioxol-5-yl)but-3-en-2-one
CID 5385558
[2-[[2-(diethylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 9337594
3-(1,3-benzodioxol-5-yl)-N-(oxan-2-ylmethyl)-N-propylprop-2-enamide
CID 72688493
4-(1,3-benzodioxol-5-ylmethylidene)-N,N-diethylhex-2-enamide
CID 73153067

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(1,3-benzodioxol-5-yl)prop-2-enoyl-ethylamino]acetate?
The IUPAC name of methyl 2-[3-(1,3-benzodioxol-5-yl)prop-2-enoyl-ethylamino]acetate (CID 76899054) is methyl 2-[3-(1,3-benzodioxol-5-yl)prop-2-enoyl-ethylamino]acetate.
What is the SMILES notation for methyl 2-[3-(1,3-benzodioxol-5-yl)prop-2-enoyl-ethylamino]acetate?
The canonical SMILES for methyl 2-[3-(1,3-benzodioxol-5-yl)prop-2-enoyl-ethylamino]acetate is CCN(CC(=O)OC)C(=O)C=Cc1ccc2c(c1)OCO2.
What is the InChIKey of methyl 2-[3-(1,3-benzodioxol-5-yl)prop-2-enoyl-ethylamino]acetate?
The InChIKey is FYZIYUBTAZPUOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO5/c1-3-16(9-15(18)19-2)14(17)7-5-11-4-6-12-13(8-11)21-10-20-12/h4-8H,3,9-10H2,1-2H3.
What are the key properties of methyl 2-[3-(1,3-benzodioxol-5-yl)prop-2-enoyl-ethylamino]acetate?
methyl 2-[3-(1,3-benzodioxol-5-yl)prop-2-enoyl-ethylamino]acetate has a molecular weight of 291.30 g/mol, XLogP of 1.45, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(1,3-benzodioxol-5-yl)prop-2-enoyl-ethylamino]acetate is sourced from PubChem (CID 76899054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).