4-oxo-4-(oxolan-2-ylmethylamino)but-2-enoate

C9H12NO4- — CID 4253342

IUPAC4-oxo-4-(oxolan-2-ylmethylamino)but-2-enoate
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)/p-1
InChIKeyQBVCZCHDUHXKTL-UHFFFAOYSA-M
MW198.20 g/mol
LogP-1.41
Rot. Bonds4

About 4-oxo-4-(oxolan-2-ylmethylamino)but-2-enoate

4-oxo-4-(oxolan-2-ylmethylamino)but-2-enoate (PubChem CID 4253342) has the molecular formula C9H12NO4- and a molecular weight of 198.20 g/mol. Its IUPAC name is 4-oxo-4-(oxolan-2-ylmethylamino)but-2-enoate.

Molecular Properties

Compound Name4-oxo-4-(oxolan-2-ylmethylamino)but-2-enoate
PubChem CID4253342
Molecular FormulaC9H12NO4-
Molecular Weight198.20 g/mol
Exact Mass198.08
IUPAC Name4-oxo-4-(oxolan-2-ylmethylamino)but-2-enoate
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)/p-1
InChIKeyQBVCZCHDUHXKTL-UHFFFAOYSA-M
XLogP-1.41
TPSA78.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.20
LogP ≤ 5-1.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-enoate?
The IUPAC name of 4-oxo-4-(oxolan-2-ylmethylamino)but-2-enoate (CID 4253342) is 4-oxo-4-(oxolan-2-ylmethylamino)but-2-enoate.
What is the SMILES notation for 4-oxo-4-(oxolan-2-ylmethylamino)but-2-enoate?
The canonical SMILES for 4-oxo-4-(oxolan-2-ylmethylamino)but-2-enoate is O=C([O-])C=CC(=O)NCC1CCCO1.
What is the InChIKey of 4-oxo-4-(oxolan-2-ylmethylamino)but-2-enoate?
The InChIKey is QBVCZCHDUHXKTL-UHFFFAOYSA-M. 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)/p-1.
What are the key properties of 4-oxo-4-(oxolan-2-ylmethylamino)but-2-enoate?
4-oxo-4-(oxolan-2-ylmethylamino)but-2-enoate has a molecular weight of 198.20 g/mol, XLogP of -1.41, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-(oxolan-2-ylmethylamino)but-2-enoate is sourced from PubChem (CID 4253342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).