(E)-4-(2,3,5,5a,6,7,8,8a-octahydrocyclopenta[e][1,4]oxazepin-1-yl)-4-oxobut-2-enoic acid

C12H17NO4 — CID 121204481

IUPAC(E)-4-(2,3,5,5a,6,7,8,8a-octahydrocyclopenta[e][1,4]oxazepin-1-yl)-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)N1CCOCC2CCCC21
InChIInChI=1S/C12H17NO4/c14-11(4-5-12(15)16)13-6-7-17-8-9-2-1-3-10(9)13/h4-5,9-10H,1-3,6-8H2,(H,15,16)/b5-4+
InChIKeyYYVYZTBNSXKGLE-SNAWJCMRSA-N
MW239.27 g/mol
LogP0.65
Rot. Bonds2

About (E)-4-(2,3,5,5a,6,7,8,8a-octahydrocyclopenta[e][1,4]oxazepin-1-yl)-4-oxobut-2-enoic acid

(E)-4-(2,3,5,5a,6,7,8,8a-octahydrocyclopenta[e][1,4]oxazepin-1-yl)-4-oxobut-2-enoic acid (PubChem CID 121204481) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is (E)-4-(2,3,5,5a,6,7,8,8a-octahydrocyclopenta[e][1,4]oxazepin-1-yl)-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(2,3,5,5a,6,7,8,8a-octahydrocyclopenta[e][1,4]oxazepin-1-yl)-4-oxobut-2-enoic acid
PubChem CID121204481
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Name(E)-4-(2,3,5,5a,6,7,8,8a-octahydrocyclopenta[e][1,4]oxazepin-1-yl)-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)N1CCOCC2CCCC21
InChIInChI=1S/C12H17NO4/c14-11(4-5-12(15)16)13-6-7-17-8-9-2-1-3-10(9)13/h4-5,9-10H,1-3,6-8H2,(H,15,16)/b5-4+
InChIKeyYYVYZTBNSXKGLE-SNAWJCMRSA-N
XLogP0.65
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 ≤ 50.65
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-(2,3,5,5a,6,7,8,8a-octahydrocyclopenta[e][1,4]oxazepin-1-yl)-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-(2,3,5,5a,6,7,8,8a-octahydrocyclopenta[e][1,4]oxazepin-1-yl)-4-oxobut-2-enoic acid (CID 121204481) is (E)-4-(2,3,5,5a,6,7,8,8a-octahydrocyclopenta[e][1,4]oxazepin-1-yl)-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-(2,3,5,5a,6,7,8,8a-octahydrocyclopenta[e][1,4]oxazepin-1-yl)-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-(2,3,5,5a,6,7,8,8a-octahydrocyclopenta[e][1,4]oxazepin-1-yl)-4-oxobut-2-enoic acid is O=C(O)/C=C/C(=O)N1CCOCC2CCCC21.
What is the InChIKey of (E)-4-(2,3,5,5a,6,7,8,8a-octahydrocyclopenta[e][1,4]oxazepin-1-yl)-4-oxobut-2-enoic acid?
The InChIKey is YYVYZTBNSXKGLE-SNAWJCMRSA-N. The full InChI is InChI=1S/C12H17NO4/c14-11(4-5-12(15)16)13-6-7-17-8-9-2-1-3-10(9)13/h4-5,9-10H,1-3,6-8H2,(H,15,16)/b5-4+.
What are the key properties of (E)-4-(2,3,5,5a,6,7,8,8a-octahydrocyclopenta[e][1,4]oxazepin-1-yl)-4-oxobut-2-enoic acid?
(E)-4-(2,3,5,5a,6,7,8,8a-octahydrocyclopenta[e][1,4]oxazepin-1-yl)-4-oxobut-2-enoic acid has a molecular weight of 239.27 g/mol, XLogP of 0.65, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(2,3,5,5a,6,7,8,8a-octahydrocyclopenta[e][1,4]oxazepin-1-yl)-4-oxobut-2-enoic acid is sourced from PubChem (CID 121204481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).