4-O-(2-aminoethyl) 1-O-methyl (E)-but-2-enedioate;hydrochloride

C7H12ClNO4 — CID 176697469

IUPAC4-O-(2-aminoethyl) 1-O-methyl (E)-but-2-enedioate;hydrochloride
SMILESCOC(=O)/C=C/C(=O)OCCN.Cl
InChIInChI=1S/C7H11NO4.ClH/c1-11-6(9)2-3-7(10)12-5-4-8;/h2-3H,4-5,8H2,1H3;1H/b3-2+;
InChIKeyLCDWOVQYFOAGBB-SQQVDAMQSA-N
MW209.63 g/mol
LogP-0.36
Rot. Bonds4

About 4-O-(2-aminoethyl) 1-O-methyl (E)-but-2-enedioate;hydrochloride

4-O-(2-aminoethyl) 1-O-methyl (E)-but-2-enedioate;hydrochloride (PubChem CID 176697469) has the molecular formula C7H12ClNO4 and a molecular weight of 209.63 g/mol. Its IUPAC name is 4-O-(2-aminoethyl) 1-O-methyl (E)-but-2-enedioate;hydrochloride.

Molecular Properties

Compound Name4-O-(2-aminoethyl) 1-O-methyl (E)-but-2-enedioate;hydrochloride
PubChem CID176697469
Molecular FormulaC7H12ClNO4
Molecular Weight209.63 g/mol
Exact Mass209.05
IUPAC Name4-O-(2-aminoethyl) 1-O-methyl (E)-but-2-enedioate;hydrochloride
SMILESCOC(=O)/C=C/C(=O)OCCN.Cl
InChIInChI=1S/C7H11NO4.ClH/c1-11-6(9)2-3-7(10)12-5-4-8;/h2-3H,4-5,8H2,1H3;1H/b3-2+;
InChIKeyLCDWOVQYFOAGBB-SQQVDAMQSA-N
XLogP-0.36
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.63
LogP ≤ 5-0.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-O-(2-aminoethyl) 1-O-methyl (E)-but-2-enedioate;hydrochloride?
The IUPAC name of 4-O-(2-aminoethyl) 1-O-methyl (E)-but-2-enedioate;hydrochloride (CID 176697469) is 4-O-(2-aminoethyl) 1-O-methyl (E)-but-2-enedioate;hydrochloride.
What is the SMILES notation for 4-O-(2-aminoethyl) 1-O-methyl (E)-but-2-enedioate;hydrochloride?
The canonical SMILES for 4-O-(2-aminoethyl) 1-O-methyl (E)-but-2-enedioate;hydrochloride is COC(=O)/C=C/C(=O)OCCN.Cl.
What is the InChIKey of 4-O-(2-aminoethyl) 1-O-methyl (E)-but-2-enedioate;hydrochloride?
The InChIKey is LCDWOVQYFOAGBB-SQQVDAMQSA-N. The full InChI is InChI=1S/C7H11NO4.ClH/c1-11-6(9)2-3-7(10)12-5-4-8;/h2-3H,4-5,8H2,1H3;1H/b3-2+;.
What are the key properties of 4-O-(2-aminoethyl) 1-O-methyl (E)-but-2-enedioate;hydrochloride?
4-O-(2-aminoethyl) 1-O-methyl (E)-but-2-enedioate;hydrochloride has a molecular weight of 209.63 g/mol, XLogP of -0.36, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(2-aminoethyl) 1-O-methyl (E)-but-2-enedioate;hydrochloride is sourced from PubChem (CID 176697469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).