(E)-4-(5-oxo-1,4-diazepan-1-yl)but-2-enoic acid

C9H14N2O3 — CID 63002904

IUPAC(E)-4-(5-oxo-1,4-diazepan-1-yl)but-2-enoic acid
SMILESO=C(O)/C=C/CN1CCNC(=O)CC1
InChIInChI=1S/C9H14N2O3/c12-8-3-6-11(7-4-10-8)5-1-2-9(13)14/h1-2H,3-7H2,(H,10,12)(H,13,14)/b2-1+
InChIKeyTXTUTKLKZTZMGE-OWOJBTEDSA-N
MW198.22 g/mol
LogP-0.55
Rot. Bonds3

About (E)-4-(5-oxo-1,4-diazepan-1-yl)but-2-enoic acid

(E)-4-(5-oxo-1,4-diazepan-1-yl)but-2-enoic acid (PubChem CID 63002904) has the molecular formula C9H14N2O3 and a molecular weight of 198.22 g/mol. Its IUPAC name is (E)-4-(5-oxo-1,4-diazepan-1-yl)but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(5-oxo-1,4-diazepan-1-yl)but-2-enoic acid
PubChem CID63002904
Molecular FormulaC9H14N2O3
Molecular Weight198.22 g/mol
Exact Mass198.10
IUPAC Name(E)-4-(5-oxo-1,4-diazepan-1-yl)but-2-enoic acid
SMILESO=C(O)/C=C/CN1CCNC(=O)CC1
InChIInChI=1S/C9H14N2O3/c12-8-3-6-11(7-4-10-8)5-1-2-9(13)14/h1-2H,3-7H2,(H,10,12)(H,13,14)/b2-1+
InChIKeyTXTUTKLKZTZMGE-OWOJBTEDSA-N
XLogP-0.55
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 5-0.55
H-Bond Donors ≤ 52
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-(5-oxo-1,4-diazepan-1-yl)but-2-enoic acid?
The IUPAC name of (E)-4-(5-oxo-1,4-diazepan-1-yl)but-2-enoic acid (CID 63002904) is (E)-4-(5-oxo-1,4-diazepan-1-yl)but-2-enoic acid.
What is the SMILES notation for (E)-4-(5-oxo-1,4-diazepan-1-yl)but-2-enoic acid?
The canonical SMILES for (E)-4-(5-oxo-1,4-diazepan-1-yl)but-2-enoic acid is O=C(O)/C=C/CN1CCNC(=O)CC1.
What is the InChIKey of (E)-4-(5-oxo-1,4-diazepan-1-yl)but-2-enoic acid?
The InChIKey is TXTUTKLKZTZMGE-OWOJBTEDSA-N. The full InChI is InChI=1S/C9H14N2O3/c12-8-3-6-11(7-4-10-8)5-1-2-9(13)14/h1-2H,3-7H2,(H,10,12)(H,13,14)/b2-1+.
What are the key properties of (E)-4-(5-oxo-1,4-diazepan-1-yl)but-2-enoic acid?
(E)-4-(5-oxo-1,4-diazepan-1-yl)but-2-enoic acid has a molecular weight of 198.22 g/mol, XLogP of -0.55, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(5-oxo-1,4-diazepan-1-yl)but-2-enoic acid is sourced from PubChem (CID 63002904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).