4-(oxan-2-ylmethylamino)-4-oxobut-2-enoic acid

C10H15NO4 — CID 76912751

IUPAC4-(oxan-2-ylmethylamino)-4-oxobut-2-enoic acid
SMILESO=C(O)C=CC(=O)NCC1CCCCO1
InChIInChI=1S/C10H15NO4/c12-9(4-5-10(13)14)11-7-8-3-1-2-6-15-8/h4-5,8H,1-3,6-7H2,(H,11,12)(H,13,14)
InChIKeyGOUGYWCJVDYIIN-UHFFFAOYSA-N
MW213.23 g/mol
LogP0.31
Rot. Bonds4

About 4-(oxan-2-ylmethylamino)-4-oxobut-2-enoic acid

4-(oxan-2-ylmethylamino)-4-oxobut-2-enoic acid (PubChem CID 76912751) has the molecular formula C10H15NO4 and a molecular weight of 213.23 g/mol. Its IUPAC name is 4-(oxan-2-ylmethylamino)-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-(oxan-2-ylmethylamino)-4-oxobut-2-enoic acid
PubChem CID76912751
Molecular FormulaC10H15NO4
Molecular Weight213.23 g/mol
Exact Mass213.10
IUPAC Name4-(oxan-2-ylmethylamino)-4-oxobut-2-enoic acid
SMILESO=C(O)C=CC(=O)NCC1CCCCO1
InChIInChI=1S/C10H15NO4/c12-9(4-5-10(13)14)11-7-8-3-1-2-6-15-8/h4-5,8H,1-3,6-7H2,(H,11,12)(H,13,14)
InChIKeyGOUGYWCJVDYIIN-UHFFFAOYSA-N
XLogP0.31
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.23
LogP ≤ 50.31
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 4-(oxan-2-ylmethylamino)-4-oxobut-2-enoic acid?
The IUPAC name of 4-(oxan-2-ylmethylamino)-4-oxobut-2-enoic acid (CID 76912751) is 4-(oxan-2-ylmethylamino)-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-(oxan-2-ylmethylamino)-4-oxobut-2-enoic acid?
The canonical SMILES for 4-(oxan-2-ylmethylamino)-4-oxobut-2-enoic acid is O=C(O)C=CC(=O)NCC1CCCCO1.
What is the InChIKey of 4-(oxan-2-ylmethylamino)-4-oxobut-2-enoic acid?
The InChIKey is GOUGYWCJVDYIIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO4/c12-9(4-5-10(13)14)11-7-8-3-1-2-6-15-8/h4-5,8H,1-3,6-7H2,(H,11,12)(H,13,14).
What are the key properties of 4-(oxan-2-ylmethylamino)-4-oxobut-2-enoic acid?
4-(oxan-2-ylmethylamino)-4-oxobut-2-enoic acid has a molecular weight of 213.23 g/mol, XLogP of 0.31, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(oxan-2-ylmethylamino)-4-oxobut-2-enoic acid is sourced from PubChem (CID 76912751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).