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

C10H17NO3 — CID 103242463

IUPAC(E)-4-[2-(oxolan-2-yl)ethylamino]but-2-enoic acid
SMILESO=C(O)/C=C/CNCCC1CCCO1
InChIInChI=1S/C10H17NO3/c12-10(13)4-1-6-11-7-5-9-3-2-8-14-9/h1,4,9,11H,2-3,5-8H2,(H,12,13)/b4-1+
InChIKeyJKZUBSYFBNABCJ-DAFODLJHSA-N
MW199.25 g/mol
LogP0.79
Rot. Bonds6

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

(E)-4-[2-(oxolan-2-yl)ethylamino]but-2-enoic acid (PubChem CID 103242463) has the molecular formula C10H17NO3 and a molecular weight of 199.25 g/mol. Its IUPAC name is (E)-4-[2-(oxolan-2-yl)ethylamino]but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[2-(oxolan-2-yl)ethylamino]but-2-enoic acid
PubChem CID103242463
Molecular FormulaC10H17NO3
Molecular Weight199.25 g/mol
Exact Mass199.12
IUPAC Name(E)-4-[2-(oxolan-2-yl)ethylamino]but-2-enoic acid
SMILESO=C(O)/C=C/CNCCC1CCCO1
InChIInChI=1S/C10H17NO3/c12-10(13)4-1-6-11-7-5-9-3-2-8-14-9/h1,4,9,11H,2-3,5-8H2,(H,12,13)/b4-1+
InChIKeyJKZUBSYFBNABCJ-DAFODLJHSA-N
XLogP0.79
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-methyl-N-[2-(oxolan-2-yl)ethyl]but-2-en-1-amine
CID 106546965
N-methyl-2-[2-(oxolan-2-yl)ethylamino]acetamide
CID 61039623
(E)-4-(oxolan-2-ylmethylsulfanyl)but-2-enoic acid
CID 106493630
4-(oxolan-2-ylmethoxy)but-2-enoic acid
CID 76940919
3-oxo-3-[2-(oxolan-2-yl)ethylamino]propanoic acid
CID 62230104
5-[2-(oxolan-2-yl)ethylamino]pentanamide
CID 106237094
N-[2-(oxolan-2-yl)ethyl]but-2-enamide
CID 112727080
1-[2-(oxolan-2-yl)ethylamino]cyclobutane-1-carboxylic acid
CID 81167545
2-[2-(oxolan-2-yl)ethylamino]-N-propan-2-ylacetamide
CID 61039747
(E)-3-(furan-2-yl)-N-[2-(oxolan-2-yl)ethyl]prop-2-en-1-amine
CID 115865917
methyl N-[2-(oxolan-2-yl)ethyl]carbamate
CID 110731266
3-[[2-(oxolan-2-yl)ethylamino]methyl]cyclobutan-1-ol
CID 66004196

Frequently Asked Questions

What is the IUPAC name of (E)-4-[2-(oxolan-2-yl)ethylamino]but-2-enoic acid?
The IUPAC name of (E)-4-[2-(oxolan-2-yl)ethylamino]but-2-enoic acid (CID 103242463) is (E)-4-[2-(oxolan-2-yl)ethylamino]but-2-enoic acid.
What is the SMILES notation for (E)-4-[2-(oxolan-2-yl)ethylamino]but-2-enoic acid?
The canonical SMILES for (E)-4-[2-(oxolan-2-yl)ethylamino]but-2-enoic acid is O=C(O)/C=C/CNCCC1CCCO1.
What is the InChIKey of (E)-4-[2-(oxolan-2-yl)ethylamino]but-2-enoic acid?
The InChIKey is JKZUBSYFBNABCJ-DAFODLJHSA-N. The full InChI is InChI=1S/C10H17NO3/c12-10(13)4-1-6-11-7-5-9-3-2-8-14-9/h1,4,9,11H,2-3,5-8H2,(H,12,13)/b4-1+.
What are the key properties of (E)-4-[2-(oxolan-2-yl)ethylamino]but-2-enoic acid?
(E)-4-[2-(oxolan-2-yl)ethylamino]but-2-enoic acid has a molecular weight of 199.25 g/mol, XLogP of 0.79, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[2-(oxolan-2-yl)ethylamino]but-2-enoic acid is sourced from PubChem (CID 103242463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).