(E)-4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-4-oxobut-2-enoic acid

C12H17NO4 — CID 54875351

IUPAC(E)-4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)N1CCOC2CCCCC21
InChIInChI=1S/C12H17NO4/c14-11(5-6-12(15)16)13-7-8-17-10-4-2-1-3-9(10)13/h5-6,9-10H,1-4,7-8H2,(H,15,16)/b6-5+
InChIKeyFONDGOKJWCUYFF-AATRIKPKSA-N
MW239.27 g/mol
LogP0.80
Rot. Bonds2

About (E)-4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-4-oxobut-2-enoic acid

(E)-4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-4-oxobut-2-enoic acid (PubChem CID 54875351) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is (E)-4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-4-oxobut-2-enoic acid
PubChem CID54875351
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Name(E)-4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)N1CCOC2CCCCC21
InChIInChI=1S/C12H17NO4/c14-11(5-6-12(15)16)13-7-8-17-10-4-2-1-3-9(10)13/h5-6,9-10H,1-4,7-8H2,(H,15,16)/b6-5+
InChIKeyFONDGOKJWCUYFF-AATRIKPKSA-N
XLogP0.80
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-4-oxobut-2-enoic acid (CID 54875351) is (E)-4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-4-oxobut-2-enoic acid is O=C(O)/C=C/C(=O)N1CCOC2CCCCC21.
What is the InChIKey of (E)-4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-4-oxobut-2-enoic acid?
The InChIKey is FONDGOKJWCUYFF-AATRIKPKSA-N. The full InChI is InChI=1S/C12H17NO4/c14-11(5-6-12(15)16)13-7-8-17-10-4-2-1-3-9(10)13/h5-6,9-10H,1-4,7-8H2,(H,15,16)/b6-5+.
What are the key properties of (E)-4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-4-oxobut-2-enoic acid?
(E)-4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-4-oxobut-2-enoic acid has a molecular weight of 239.27 g/mol, XLogP of 0.80, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-4-oxobut-2-enoic acid is sourced from PubChem (CID 54875351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).