4-O-[(3R)-3-hydroxy-2,2-dimethyl-4-morpholin-4-yl-4-oxobutyl] 1-O-methyl (E)-but-2-enedioate

C15H23NO7 — CID 122667391

IUPAC4-O-[(3R)-3-hydroxy-2,2-dimethyl-4-morpholin-4-yl-4-oxobutyl] 1-O-methyl (E)-but-2-enedioate
SMILESCOC(=O)/C=C/C(=O)OCC(C)(C)[C@@H](O)C(=O)N1CCOCC1
InChIInChI=1S/C15H23NO7/c1-15(2,10-23-12(18)5-4-11(17)21-3)13(19)14(20)16-6-8-22-9-7-16/h4-5,13,19H,6-10H2,1-3H3/b5-4+/t13-/m0/s1
InChIKeyNVFMEEIHFPIYBP-IHVVCDCBSA-N
MW329.35 g/mol
LogP-0.50
Rot. Bonds6

About 4-O-[(3R)-3-hydroxy-2,2-dimethyl-4-morpholin-4-yl-4-oxobutyl] 1-O-methyl (E)-but-2-enedioate

4-O-[(3R)-3-hydroxy-2,2-dimethyl-4-morpholin-4-yl-4-oxobutyl] 1-O-methyl (E)-but-2-enedioate (PubChem CID 122667391) has the molecular formula C15H23NO7 and a molecular weight of 329.35 g/mol. Its IUPAC name is 4-O-[(3R)-3-hydroxy-2,2-dimethyl-4-morpholin-4-yl-4-oxobutyl] 1-O-methyl (E)-but-2-enedioate.

Molecular Properties

Compound Name4-O-[(3R)-3-hydroxy-2,2-dimethyl-4-morpholin-4-yl-4-oxobutyl] 1-O-methyl (E)-but-2-enedioate
PubChem CID122667391
Molecular FormulaC15H23NO7
Molecular Weight329.35 g/mol
Exact Mass329.15
IUPAC Name4-O-[(3R)-3-hydroxy-2,2-dimethyl-4-morpholin-4-yl-4-oxobutyl] 1-O-methyl (E)-but-2-enedioate
SMILESCOC(=O)/C=C/C(=O)OCC(C)(C)[C@@H](O)C(=O)N1CCOCC1
InChIInChI=1S/C15H23NO7/c1-15(2,10-23-12(18)5-4-11(17)21-3)13(19)14(20)16-6-8-22-9-7-16/h4-5,13,19H,6-10H2,1-3H3/b5-4+/t13-/m0/s1
InChIKeyNVFMEEIHFPIYBP-IHVVCDCBSA-N
XLogP-0.50
TPSA102.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.35
LogP ≤ 5-0.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-O-[(3R)-3-hydroxy-2,2-dimethyl-4-morpholin-4-yl-4-oxobutyl] 1-O-methyl (E)-but-2-enedioate with MolForge

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Launch Full Analysis

Related Compounds

4-O-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-pyrazol-1-ylbutyl] 1-O-methyl (E)-but-2-enedioate
CID 122664308
4-O-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[(2S)-3-oxobutan-2-yl]amino]butyl] 1-O-methyl (E)-but-2-enedioate
CID 122664301
1-O-ethyl 4-O-(2-hydroxy-3-morpholin-4-yl-3-oxopropyl) (E)-but-2-enedioate
CID 122667400
4-O-[(3S)-4-(diethylamino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] 1-O-methyl (E)-but-2-enedioate
CID 122664289
2-[[(2R)-2-hydroxy-4-[(E)-4-methoxy-4-oxobut-2-enoyl]oxy-3,3-dimethylbutanoyl]amino]acetic acid
CID 122667342
4-O-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[(2S)-3-oxopentan-2-yl]amino]butyl] 1-O-methyl (E)-but-2-enedioate
CID 122664298
4-O-[(2S)-2-hydroxy-3-oxo-3-piperidin-1-ylpropyl] 1-O-methyl (E)-but-2-enedioate
CID 122664242
4-O-[(2S)-2-[(E)-4-methoxy-4-oxobut-2-enoyl]oxy-3-morpholin-4-ylpropyl] 1-O-methyl (E)-but-2-enedioate
CID 122436425
4-O-[2-hydroxy-3-(4-morpholin-4-ylbutoxy)-3-oxopropyl] 1-O-methyl (E)-but-2-enedioate
CID 122667401
4-O-[2-hydroxy-3-(2-methylidenemorpholin-4-yl)-3-oxopropyl] 1-O-methyl (E)-but-2-enedioate
CID 122664231
4-O-[2-[[(2E)-4-methoxypenta-2,4-dienoyl]oxymethyl]-3-morpholin-4-ylpropyl] 1-O-methyl (E)-but-2-enedioate
CID 126554489
methyl morpholine-4-carboxylate
CID 12575354

Frequently Asked Questions

What is the IUPAC name of 4-O-[(3R)-3-hydroxy-2,2-dimethyl-4-morpholin-4-yl-4-oxobutyl] 1-O-methyl (E)-but-2-enedioate?
The IUPAC name of 4-O-[(3R)-3-hydroxy-2,2-dimethyl-4-morpholin-4-yl-4-oxobutyl] 1-O-methyl (E)-but-2-enedioate (CID 122667391) is 4-O-[(3R)-3-hydroxy-2,2-dimethyl-4-morpholin-4-yl-4-oxobutyl] 1-O-methyl (E)-but-2-enedioate.
What is the SMILES notation for 4-O-[(3R)-3-hydroxy-2,2-dimethyl-4-morpholin-4-yl-4-oxobutyl] 1-O-methyl (E)-but-2-enedioate?
The canonical SMILES for 4-O-[(3R)-3-hydroxy-2,2-dimethyl-4-morpholin-4-yl-4-oxobutyl] 1-O-methyl (E)-but-2-enedioate is COC(=O)/C=C/C(=O)OCC(C)(C)[C@@H](O)C(=O)N1CCOCC1.
What is the InChIKey of 4-O-[(3R)-3-hydroxy-2,2-dimethyl-4-morpholin-4-yl-4-oxobutyl] 1-O-methyl (E)-but-2-enedioate?
The InChIKey is NVFMEEIHFPIYBP-IHVVCDCBSA-N. The full InChI is InChI=1S/C15H23NO7/c1-15(2,10-23-12(18)5-4-11(17)21-3)13(19)14(20)16-6-8-22-9-7-16/h4-5,13,19H,6-10H2,1-3H3/b5-4+/t13-/m0/s1.
What are the key properties of 4-O-[(3R)-3-hydroxy-2,2-dimethyl-4-morpholin-4-yl-4-oxobutyl] 1-O-methyl (E)-but-2-enedioate?
4-O-[(3R)-3-hydroxy-2,2-dimethyl-4-morpholin-4-yl-4-oxobutyl] 1-O-methyl (E)-but-2-enedioate has a molecular weight of 329.35 g/mol, XLogP of -0.50, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[(3R)-3-hydroxy-2,2-dimethyl-4-morpholin-4-yl-4-oxobutyl] 1-O-methyl (E)-but-2-enedioate is sourced from PubChem (CID 122667391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).