(E)-4-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-4-oxobut-2-enoic acid

C13H13NO5 — CID 51680372

IUPAC(E)-4-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)NC[C@@H]1COc2ccccc2O1
InChIInChI=1S/C13H13NO5/c15-12(5-6-13(16)17)14-7-9-8-18-10-3-1-2-4-11(10)19-9/h1-6,9H,7-8H2,(H,14,15)(H,16,17)/b6-5+/t9-/m1/s1
InChIKeyAYQPUBDBFWSNPV-VUHVRTRXSA-N
MW263.25 g/mol
LogP0.58
Rot. Bonds4

About (E)-4-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-4-oxobut-2-enoic acid

(E)-4-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-4-oxobut-2-enoic acid (PubChem CID 51680372) has the molecular formula C13H13NO5 and a molecular weight of 263.25 g/mol. Its IUPAC name is (E)-4-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-4-oxobut-2-enoic acid
PubChem CID51680372
Molecular FormulaC13H13NO5
Molecular Weight263.25 g/mol
Exact Mass263.08
IUPAC Name(E)-4-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)NC[C@@H]1COc2ccccc2O1
InChIInChI=1S/C13H13NO5/c15-12(5-6-13(16)17)14-7-9-8-18-10-3-1-2-4-11(10)19-9/h1-6,9H,7-8H2,(H,14,15)(H,16,17)/b6-5+/t9-/m1/s1
InChIKeyAYQPUBDBFWSNPV-VUHVRTRXSA-N
XLogP0.58
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.25
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-phenylprop-2-enamide
CID 5337464
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(furan-2-yl)prop-2-enamide
CID 3145411
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide
CID 7334544
(E)-3-(1,3-benzodioxol-5-yl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)prop-2-enamide
CID 17416536
(E)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(5-phenylthiophen-2-yl)prop-2-enamide
CID 16563181
3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide
CID 1251106
3-amino-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)propanamide;hydrochloride
CID 119266203
2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylcarbamoyl]benzoic acid
CID 6931697
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-phenylurea
CID 4738249
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(methylamino)acetamide
CID 60686684
methyl 4-[(E)-3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-3-oxoprop-1-enyl]benzoate
CID 8872413
N-[2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl]-2-phenylacetamide
CID 41088932

Frequently Asked Questions

What is the IUPAC name of (E)-4-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-4-oxobut-2-enoic acid (CID 51680372) is (E)-4-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-4-oxobut-2-enoic acid is O=C(O)/C=C/C(=O)NC[C@@H]1COc2ccccc2O1.
What is the InChIKey of (E)-4-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-4-oxobut-2-enoic acid?
The InChIKey is AYQPUBDBFWSNPV-VUHVRTRXSA-N. The full InChI is InChI=1S/C13H13NO5/c15-12(5-6-13(16)17)14-7-9-8-18-10-3-1-2-4-11(10)19-9/h1-6,9H,7-8H2,(H,14,15)(H,16,17)/b6-5+/t9-/m1/s1.
What are the key properties of (E)-4-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-4-oxobut-2-enoic acid?
(E)-4-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-4-oxobut-2-enoic acid has a molecular weight of 263.25 g/mol, XLogP of 0.58, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 51680372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).