4-oxo-4-(oxolan-2-ylmethylamino)but-2-enoic acid

C9H13NO4 — CID 4253343

IUPAC4-oxo-4-(oxolan-2-ylmethylamino)but-2-enoic acid
SMILESO=C(O)C=CC(=O)NCC1CCCO1
InChIInChI=1S/C9H13NO4/c11-8(3-4-9(12)13)10-6-7-2-1-5-14-7/h3-4,7H,1-2,5-6H2,(H,10,11)(H,12,13)
InChIKeyQBVCZCHDUHXKTL-UHFFFAOYSA-N
MW199.21 g/mol
LogP-0.08
Rot. Bonds4

About 4-oxo-4-(oxolan-2-ylmethylamino)but-2-enoic acid

4-oxo-4-(oxolan-2-ylmethylamino)but-2-enoic acid (PubChem CID 4253343) has the molecular formula C9H13NO4 and a molecular weight of 199.21 g/mol. Its IUPAC name is 4-oxo-4-(oxolan-2-ylmethylamino)but-2-enoic acid.

Molecular Properties

Compound Name4-oxo-4-(oxolan-2-ylmethylamino)but-2-enoic acid
PubChem CID4253343
Molecular FormulaC9H13NO4
Molecular Weight199.21 g/mol
Exact Mass199.08
IUPAC Name4-oxo-4-(oxolan-2-ylmethylamino)but-2-enoic acid
SMILESO=C(O)C=CC(=O)NCC1CCCO1
InChIInChI=1S/C9H13NO4/c11-8(3-4-9(12)13)10-6-7-2-1-5-14-7/h3-4,7H,1-2,5-6H2,(H,10,11)(H,12,13)
InChIKeyQBVCZCHDUHXKTL-UHFFFAOYSA-N
XLogP-0.08
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.21
LogP ≤ 5-0.08
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-oxo-4-(oxolan-2-ylmethylamino)but-2-enoic acid?
The IUPAC name of 4-oxo-4-(oxolan-2-ylmethylamino)but-2-enoic acid (CID 4253343) is 4-oxo-4-(oxolan-2-ylmethylamino)but-2-enoic acid.
What is the SMILES notation for 4-oxo-4-(oxolan-2-ylmethylamino)but-2-enoic acid?
The canonical SMILES for 4-oxo-4-(oxolan-2-ylmethylamino)but-2-enoic acid is O=C(O)C=CC(=O)NCC1CCCO1.
What is the InChIKey of 4-oxo-4-(oxolan-2-ylmethylamino)but-2-enoic acid?
The InChIKey is QBVCZCHDUHXKTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO4/c11-8(3-4-9(12)13)10-6-7-2-1-5-14-7/h3-4,7H,1-2,5-6H2,(H,10,11)(H,12,13).
What are the key properties of 4-oxo-4-(oxolan-2-ylmethylamino)but-2-enoic acid?
4-oxo-4-(oxolan-2-ylmethylamino)but-2-enoic acid has a molecular weight of 199.21 g/mol, XLogP of -0.08, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-(oxolan-2-ylmethylamino)but-2-enoic acid is sourced from PubChem (CID 4253343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).