4-O-[2-(2,2-dimethylmorpholin-4-yl)ethyl] 1-O-methyl (E)-but-2-enedioate;hydrochloride

C13H22ClNO5 — CID 90411129

IUPAC4-O-[2-(2,2-dimethylmorpholin-4-yl)ethyl] 1-O-methyl (E)-but-2-enedioate;hydrochloride
SMILESCOC(=O)/C=C/C(=O)OCCN1CCOC(C)(C)C1.Cl
InChIInChI=1S/C13H21NO5.ClH/c1-13(2)10-14(7-9-19-13)6-8-18-12(16)5-4-11(15)17-3;/h4-5H,6-10H2,1-3H3;1H/b5-4+;
InChIKeyVSBKBBKAEUDYPC-FXRZFVDSSA-N
MW307.77 g/mol
LogP0.79
Rot. Bonds5

About 4-O-[2-(2,2-dimethylmorpholin-4-yl)ethyl] 1-O-methyl (E)-but-2-enedioate;hydrochloride

4-O-[2-(2,2-dimethylmorpholin-4-yl)ethyl] 1-O-methyl (E)-but-2-enedioate;hydrochloride (PubChem CID 90411129) has the molecular formula C13H22ClNO5 and a molecular weight of 307.77 g/mol. Its IUPAC name is 4-O-[2-(2,2-dimethylmorpholin-4-yl)ethyl] 1-O-methyl (E)-but-2-enedioate;hydrochloride.

Molecular Properties

Compound Name4-O-[2-(2,2-dimethylmorpholin-4-yl)ethyl] 1-O-methyl (E)-but-2-enedioate;hydrochloride
PubChem CID90411129
Molecular FormulaC13H22ClNO5
Molecular Weight307.77 g/mol
Exact Mass307.12
IUPAC Name4-O-[2-(2,2-dimethylmorpholin-4-yl)ethyl] 1-O-methyl (E)-but-2-enedioate;hydrochloride
SMILESCOC(=O)/C=C/C(=O)OCCN1CCOC(C)(C)C1.Cl
InChIInChI=1S/C13H21NO5.ClH/c1-13(2)10-14(7-9-19-13)6-8-18-12(16)5-4-11(15)17-3;/h4-5H,6-10H2,1-3H3;1H/b5-4+;
InChIKeyVSBKBBKAEUDYPC-FXRZFVDSSA-N
XLogP0.79
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.77
LogP ≤ 50.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-O-[2-(azepan-1-yl)ethyl] 1-O-methyl (E)-but-2-enedioate
CID 90453515
4-O-[2-(4-fluoro-4-methylpiperidin-1-yl)ethyl] 1-O-methyl (E)-but-2-enedioate
CID 134570192
4-O-[2-(4,4-difluoropiperidin-1-yl)ethyl] 1-O-methyl but-2-enedioate
CID 123921110
4-O-[2-(4,4-difluoropiperidin-1-yl)ethyl] 1-O-methyl (E)-but-2-enedioate
CID 85471584
bis(2-morpholin-4-ylethyl) but-2-enedioate
CID 69032977
4-O-[2-[2-[(dimethylamino)methyl]morpholin-4-yl]ethyl] 1-O-methyl (E)-but-2-enedioate;hydrochloride
CID 90411125
4-O-[2-(3,4-difluoropiperidin-1-yl)ethyl] 1-O-methyl (E)-but-2-enedioate
CID 149193652
4-(2,2-dimethylmorpholin-4-yl)butan-1-amine
CID 43592480
4-(2,2-dimethylmorpholin-4-yl)butan-1-ol
CID 43593140
4-(2,2-dimethylmorpholin-4-yl)butanoic acid
CID 43593005
4-[2-(2,2-dimethylmorpholin-4-yl)ethoxy]benzoic acid
CID 43592997
4-O-(2-morpholin-4-ylethyl) 1-O-pentyl (E)-but-2-enedioate
CID 71711808

Frequently Asked Questions

What is the IUPAC name of 4-O-[2-(2,2-dimethylmorpholin-4-yl)ethyl] 1-O-methyl (E)-but-2-enedioate;hydrochloride?
The IUPAC name of 4-O-[2-(2,2-dimethylmorpholin-4-yl)ethyl] 1-O-methyl (E)-but-2-enedioate;hydrochloride (CID 90411129) is 4-O-[2-(2,2-dimethylmorpholin-4-yl)ethyl] 1-O-methyl (E)-but-2-enedioate;hydrochloride.
What is the SMILES notation for 4-O-[2-(2,2-dimethylmorpholin-4-yl)ethyl] 1-O-methyl (E)-but-2-enedioate;hydrochloride?
The canonical SMILES for 4-O-[2-(2,2-dimethylmorpholin-4-yl)ethyl] 1-O-methyl (E)-but-2-enedioate;hydrochloride is COC(=O)/C=C/C(=O)OCCN1CCOC(C)(C)C1.Cl.
What is the InChIKey of 4-O-[2-(2,2-dimethylmorpholin-4-yl)ethyl] 1-O-methyl (E)-but-2-enedioate;hydrochloride?
The InChIKey is VSBKBBKAEUDYPC-FXRZFVDSSA-N. The full InChI is InChI=1S/C13H21NO5.ClH/c1-13(2)10-14(7-9-19-13)6-8-18-12(16)5-4-11(15)17-3;/h4-5H,6-10H2,1-3H3;1H/b5-4+;.
What are the key properties of 4-O-[2-(2,2-dimethylmorpholin-4-yl)ethyl] 1-O-methyl (E)-but-2-enedioate;hydrochloride?
4-O-[2-(2,2-dimethylmorpholin-4-yl)ethyl] 1-O-methyl (E)-but-2-enedioate;hydrochloride has a molecular weight of 307.77 g/mol, XLogP of 0.79, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[2-(2,2-dimethylmorpholin-4-yl)ethyl] 1-O-methyl (E)-but-2-enedioate;hydrochloride is sourced from PubChem (CID 90411129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).