4-O-[2-hydroxy-3-(methylamino)-3-oxopropyl] 1-O-methyl (E)-but-2-enedioate

C9H13NO6 — CID 122664243

IUPAC4-O-[2-hydroxy-3-(methylamino)-3-oxopropyl] 1-O-methyl (E)-but-2-enedioate
SMILESCNC(=O)C(O)COC(=O)/C=C/C(=O)OC
InChIInChI=1S/C9H13NO6/c1-10-9(14)6(11)5-16-8(13)4-3-7(12)15-2/h3-4,6,11H,5H2,1-2H3,(H,10,14)/b4-3+
InChIKeyHZUAVINPSGWNKW-ONEGZZNKSA-N
MW231.20 g/mol
LogP-1.63
Rot. Bonds5

About 4-O-[2-hydroxy-3-(methylamino)-3-oxopropyl] 1-O-methyl (E)-but-2-enedioate

4-O-[2-hydroxy-3-(methylamino)-3-oxopropyl] 1-O-methyl (E)-but-2-enedioate (PubChem CID 122664243) has the molecular formula C9H13NO6 and a molecular weight of 231.20 g/mol. Its IUPAC name is 4-O-[2-hydroxy-3-(methylamino)-3-oxopropyl] 1-O-methyl (E)-but-2-enedioate.

Molecular Properties

Compound Name4-O-[2-hydroxy-3-(methylamino)-3-oxopropyl] 1-O-methyl (E)-but-2-enedioate
PubChem CID122664243
Molecular FormulaC9H13NO6
Molecular Weight231.20 g/mol
Exact Mass231.07
IUPAC Name4-O-[2-hydroxy-3-(methylamino)-3-oxopropyl] 1-O-methyl (E)-but-2-enedioate
SMILESCNC(=O)C(O)COC(=O)/C=C/C(=O)OC
InChIInChI=1S/C9H13NO6/c1-10-9(14)6(11)5-16-8(13)4-3-7(12)15-2/h3-4,6,11H,5H2,1-2H3,(H,10,14)/b4-3+
InChIKeyHZUAVINPSGWNKW-ONEGZZNKSA-N
XLogP-1.63
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.20
LogP ≤ 5-1.63
H-Bond Donors ≤ 52
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-[(2R)-3-(diethylamino)-2-hydroxy-3-oxopropyl] 1-O-methyl (E)-but-2-enedioate
CID 122664244
4-O-[(2S)-2-hydroxy-3-oxo-3-piperidin-1-ylpropyl] 1-O-methyl (E)-but-2-enedioate
CID 122664242
4-O-(2-hydroxy-3-oxo-3-pyrazol-1-ylpropyl) 1-O-methyl (E)-but-2-enedioate
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4-O-(2-hydroxy-3-imidazol-1-yl-3-oxopropyl) 1-O-methyl (E)-but-2-enedioate
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4-O-[3-(4-methoxy-4-oxobut-2-enoyl)oxy-2-oxopropyl] 1-O-methyl but-2-enedioate
CID 123454763
CID 160615105
CID 160615105
4-O-[2-(2,2-dimethylpropanoylamino)propyl] 1-O-methyl (E)-but-2-enedioate
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(2R)-3-amino-2-hydroxy-N-methylpropanamide
CID 55284383
4-O-(2-hydroxy-3-phenylpropyl) 1-O-methyl but-2-enedioate
CID 54428904
dimethyl (Z)-but-2-enedioate;ethyl acetate
CID 174859797
methyl (E)-3-[(3-amino-2-hydroxy-3-oxopropyl)amino]prop-2-enoate
CID 106178068
4-O-[2-hydroxy-3-(4-morpholin-4-ylbutoxy)-3-oxopropyl] 1-O-methyl (E)-but-2-enedioate
CID 122667401

Frequently Asked Questions

What is the IUPAC name of 4-O-[2-hydroxy-3-(methylamino)-3-oxopropyl] 1-O-methyl (E)-but-2-enedioate?
The IUPAC name of 4-O-[2-hydroxy-3-(methylamino)-3-oxopropyl] 1-O-methyl (E)-but-2-enedioate (CID 122664243) is 4-O-[2-hydroxy-3-(methylamino)-3-oxopropyl] 1-O-methyl (E)-but-2-enedioate.
What is the SMILES notation for 4-O-[2-hydroxy-3-(methylamino)-3-oxopropyl] 1-O-methyl (E)-but-2-enedioate?
The canonical SMILES for 4-O-[2-hydroxy-3-(methylamino)-3-oxopropyl] 1-O-methyl (E)-but-2-enedioate is CNC(=O)C(O)COC(=O)/C=C/C(=O)OC.
What is the InChIKey of 4-O-[2-hydroxy-3-(methylamino)-3-oxopropyl] 1-O-methyl (E)-but-2-enedioate?
The InChIKey is HZUAVINPSGWNKW-ONEGZZNKSA-N. The full InChI is InChI=1S/C9H13NO6/c1-10-9(14)6(11)5-16-8(13)4-3-7(12)15-2/h3-4,6,11H,5H2,1-2H3,(H,10,14)/b4-3+.
What are the key properties of 4-O-[2-hydroxy-3-(methylamino)-3-oxopropyl] 1-O-methyl (E)-but-2-enedioate?
4-O-[2-hydroxy-3-(methylamino)-3-oxopropyl] 1-O-methyl (E)-but-2-enedioate has a molecular weight of 231.20 g/mol, XLogP of -1.63, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[2-hydroxy-3-(methylamino)-3-oxopropyl] 1-O-methyl (E)-but-2-enedioate is sourced from PubChem (CID 122664243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).