(E)-4-oxo-4-[1-(oxolan-2-yl)ethylamino]but-2-enoic acid

C10H15NO4 — CID 43533859

IUPAC(E)-4-oxo-4-[1-(oxolan-2-yl)ethylamino]but-2-enoic acid
SMILESCC(NC(=O)/C=C/C(=O)O)C1CCCO1
InChIInChI=1S/C10H15NO4/c1-7(8-3-2-6-15-8)11-9(12)4-5-10(13)14/h4-5,7-8H,2-3,6H2,1H3,(H,11,12)(H,13,14)/b5-4+
InChIKeyLUDZMWIKNWMFEI-SNAWJCMRSA-N
MW213.23 g/mol
LogP0.31
Rot. Bonds4

About (E)-4-oxo-4-[1-(oxolan-2-yl)ethylamino]but-2-enoic acid

(E)-4-oxo-4-[1-(oxolan-2-yl)ethylamino]but-2-enoic acid (PubChem CID 43533859) has the molecular formula C10H15NO4 and a molecular weight of 213.23 g/mol. Its IUPAC name is (E)-4-oxo-4-[1-(oxolan-2-yl)ethylamino]but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-oxo-4-[1-(oxolan-2-yl)ethylamino]but-2-enoic acid
PubChem CID43533859
Molecular FormulaC10H15NO4
Molecular Weight213.23 g/mol
Exact Mass213.10
IUPAC Name(E)-4-oxo-4-[1-(oxolan-2-yl)ethylamino]but-2-enoic acid
SMILESCC(NC(=O)/C=C/C(=O)O)C1CCCO1
InChIInChI=1S/C10H15NO4/c1-7(8-3-2-6-15-8)11-9(12)4-5-10(13)14/h4-5,7-8H,2-3,6H2,1H3,(H,11,12)(H,13,14)/b5-4+
InChIKeyLUDZMWIKNWMFEI-SNAWJCMRSA-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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Related Compounds

(E)-3-(4-aminophenyl)-N-[1-(oxolan-2-yl)ethyl]prop-2-enamide
CID 115342870
N-[1-(oxolan-2-yl)ethyl]cyclopropanecarboxamide
CID 17330465
2,2-dimethyl-N-[(1R)-1-[(2R)-oxolan-2-yl]ethyl]propanamide
CID 29038214
(E)-4-oxo-4-[1-(oxolan-2-yl)ethoxy]but-2-enoic acid
CID 18375947
2-hydroxy-2-methyl-N-[1-(oxolan-2-yl)ethyl]propanamide
CID 104936605
3-[4-[1-(oxolan-2-yl)ethylcarbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 79683844
1-[1-(oxolan-2-yl)ethylcarbamoyl]cyclobutane-1-carboxylic acid
CID 62096067
(1S)-2,2-dichloro-1-methyl-N-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]cyclopropane-1-carboxamide
CID 7346762
(1S,2S,3R,4R)-3-[[(1S)-1-[(2R)-oxolan-2-yl]ethyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 11895759
3-[6-[1-(oxolan-2-yl)ethylcarbamoyl]-3-pyridinyl]prop-2-enoic acid
CID 76978832
1-cyclohexyl-3-[(1R)-1-[(2S)-oxolan-2-yl]ethyl]urea
CID 27450560
1-(oxolan-2-yl)ethylthiourea
CID 43533883

Frequently Asked Questions

What is the IUPAC name of (E)-4-oxo-4-[1-(oxolan-2-yl)ethylamino]but-2-enoic acid?
The IUPAC name of (E)-4-oxo-4-[1-(oxolan-2-yl)ethylamino]but-2-enoic acid (CID 43533859) is (E)-4-oxo-4-[1-(oxolan-2-yl)ethylamino]but-2-enoic acid.
What is the SMILES notation for (E)-4-oxo-4-[1-(oxolan-2-yl)ethylamino]but-2-enoic acid?
The canonical SMILES for (E)-4-oxo-4-[1-(oxolan-2-yl)ethylamino]but-2-enoic acid is CC(NC(=O)/C=C/C(=O)O)C1CCCO1.
What is the InChIKey of (E)-4-oxo-4-[1-(oxolan-2-yl)ethylamino]but-2-enoic acid?
The InChIKey is LUDZMWIKNWMFEI-SNAWJCMRSA-N. The full InChI is InChI=1S/C10H15NO4/c1-7(8-3-2-6-15-8)11-9(12)4-5-10(13)14/h4-5,7-8H,2-3,6H2,1H3,(H,11,12)(H,13,14)/b5-4+.
What are the key properties of (E)-4-oxo-4-[1-(oxolan-2-yl)ethylamino]but-2-enoic acid?
(E)-4-oxo-4-[1-(oxolan-2-yl)ethylamino]but-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 (E)-4-oxo-4-[1-(oxolan-2-yl)ethylamino]but-2-enoic acid is sourced from PubChem (CID 43533859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).