(E)-3-[5-(diethylcarbamoyloxy)-1,3-benzodioxol-4-yl]prop-2-enoic acid

C15H17NO6 — CID 71605327

IUPAC(E)-3-[5-(diethylcarbamoyloxy)-1,3-benzodioxol-4-yl]prop-2-enoic acid
SMILESCCN(CC)C(=O)Oc1ccc2c(c1/C=C/C(=O)O)OCO2
InChIInChI=1S/C15H17NO6/c1-3-16(4-2)15(19)22-11-6-7-12-14(21-9-20-12)10(11)5-8-13(17)18/h5-8H,3-4,9H2,1-2H3,(H,17,18)/b8-5+
InChIKeyZAGDIECPUSWPAB-VMPITWQZSA-N
MW307.30 g/mol
LogP2.35
Rot. Bonds5

About (E)-3-[5-(diethylcarbamoyloxy)-1,3-benzodioxol-4-yl]prop-2-enoic acid

(E)-3-[5-(diethylcarbamoyloxy)-1,3-benzodioxol-4-yl]prop-2-enoic acid (PubChem CID 71605327) has the molecular formula C15H17NO6 and a molecular weight of 307.30 g/mol. Its IUPAC name is (E)-3-[5-(diethylcarbamoyloxy)-1,3-benzodioxol-4-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-(diethylcarbamoyloxy)-1,3-benzodioxol-4-yl]prop-2-enoic acid
PubChem CID71605327
Molecular FormulaC15H17NO6
Molecular Weight307.30 g/mol
Exact Mass307.11
IUPAC Name(E)-3-[5-(diethylcarbamoyloxy)-1,3-benzodioxol-4-yl]prop-2-enoic acid
SMILESCCN(CC)C(=O)Oc1ccc2c(c1/C=C/C(=O)O)OCO2
InChIInChI=1S/C15H17NO6/c1-3-16(4-2)15(19)22-11-6-7-12-14(21-9-20-12)10(11)5-8-13(17)18/h5-8H,3-4,9H2,1-2H3,(H,17,18)/b8-5+
InChIKeyZAGDIECPUSWPAB-VMPITWQZSA-N
XLogP2.35
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.30
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-3-[5-(diethylcarbamoyloxy)-1,3-benzodioxol-4-yl]prop-2-enoate
CID 71605161
[4-[(E)-2-cyanoethenyl]-1,3-benzodioxol-5-yl] N,N-diethylcarbamate
CID 71605330
methyl (E)-3-(5-hydroxy-1,3-benzodioxol-4-yl)prop-2-enoate
CID 71605511
[2-(1,3-benzodioxol-5-ylmethylidene)-7-methyl-3-oxo-1-benzofuran-6-yl] N,N-diethylcarbamate
CID 4887897
(Z)-3-(1,3-benzodioxol-4-yl)prop-2-enoic acid
CID 45053203
(E)-3-(1,3-benzodioxol-4-yl)prop-2-enoic acid
CID 6113665
3-[6-(3-methoxy-3-oxopropoxy)-1,3-benzodioxol-5-yl]prop-2-enoic acid
CID 77013961
methyl 2-[3-(1,3-benzodioxol-5-yl)prop-2-enoyl-ethylamino]acetate
CID 76899054
(E)-3-(5-bromo-1,3-benzodioxol-4-yl)prop-2-enamide
CID 170877122
(E)-3-(7-methoxy-1,3-benzodioxol-5-yl)prop-2-enoic acid;pyrrolidine
CID 155093301
2-(5-methoxy-1,3-benzodioxol-4-yl)-2-oxoacetic acid
CID 117321217
(2,6-dichloro-3-pyridinyl) N,N-diethylcarbamate
CID 57052459

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-(diethylcarbamoyloxy)-1,3-benzodioxol-4-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[5-(diethylcarbamoyloxy)-1,3-benzodioxol-4-yl]prop-2-enoic acid (CID 71605327) is (E)-3-[5-(diethylcarbamoyloxy)-1,3-benzodioxol-4-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-(diethylcarbamoyloxy)-1,3-benzodioxol-4-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-(diethylcarbamoyloxy)-1,3-benzodioxol-4-yl]prop-2-enoic acid is CCN(CC)C(=O)Oc1ccc2c(c1/C=C/C(=O)O)OCO2.
What is the InChIKey of (E)-3-[5-(diethylcarbamoyloxy)-1,3-benzodioxol-4-yl]prop-2-enoic acid?
The InChIKey is ZAGDIECPUSWPAB-VMPITWQZSA-N. The full InChI is InChI=1S/C15H17NO6/c1-3-16(4-2)15(19)22-11-6-7-12-14(21-9-20-12)10(11)5-8-13(17)18/h5-8H,3-4,9H2,1-2H3,(H,17,18)/b8-5+.
What are the key properties of (E)-3-[5-(diethylcarbamoyloxy)-1,3-benzodioxol-4-yl]prop-2-enoic acid?
(E)-3-[5-(diethylcarbamoyloxy)-1,3-benzodioxol-4-yl]prop-2-enoic acid has a molecular weight of 307.30 g/mol, XLogP of 2.35, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-(diethylcarbamoyloxy)-1,3-benzodioxol-4-yl]prop-2-enoic acid is sourced from PubChem (CID 71605327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).