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

C12H19NO6 — CID 122664244

IUPAC4-O-[(2R)-3-(diethylamino)-2-hydroxy-3-oxopropyl] 1-O-methyl (E)-but-2-enedioate
SMILESCCN(CC)C(=O)[C@H](O)COC(=O)/C=C/C(=O)OC
InChIInChI=1S/C12H19NO6/c1-4-13(5-2)12(17)9(14)8-19-11(16)7-6-10(15)18-3/h6-7,9,14H,4-5,8H2,1-3H3/b7-6+/t9-/m1/s1
InChIKeyPAKNYOHWZGSJES-XCODYQFDSA-N
MW273.29 g/mol
LogP-0.51
Rot. Bonds7

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

4-O-[(2R)-3-(diethylamino)-2-hydroxy-3-oxopropyl] 1-O-methyl (E)-but-2-enedioate (PubChem CID 122664244) has the molecular formula C12H19NO6 and a molecular weight of 273.29 g/mol. Its IUPAC name is 4-O-[(2R)-3-(diethylamino)-2-hydroxy-3-oxopropyl] 1-O-methyl (E)-but-2-enedioate.

Molecular Properties

Compound Name4-O-[(2R)-3-(diethylamino)-2-hydroxy-3-oxopropyl] 1-O-methyl (E)-but-2-enedioate
PubChem CID122664244
Molecular FormulaC12H19NO6
Molecular Weight273.29 g/mol
Exact Mass273.12
IUPAC Name4-O-[(2R)-3-(diethylamino)-2-hydroxy-3-oxopropyl] 1-O-methyl (E)-but-2-enedioate
SMILESCCN(CC)C(=O)[C@H](O)COC(=O)/C=C/C(=O)OC
InChIInChI=1S/C12H19NO6/c1-4-13(5-2)12(17)9(14)8-19-11(16)7-6-10(15)18-3/h6-7,9,14H,4-5,8H2,1-3H3/b7-6+/t9-/m1/s1
InChIKeyPAKNYOHWZGSJES-XCODYQFDSA-N
XLogP-0.51
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.29
LogP ≤ 5-0.51
H-Bond Donors ≤ 51
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-[(3S)-4-(diethylamino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] 1-O-methyl (E)-but-2-enedioate
CID 122664289
4-O-[2-hydroxy-3-(methylamino)-3-oxopropyl] 1-O-methyl (E)-but-2-enedioate
CID 122664243
(E)-4-[3-[bis(2-methoxyethyl)amino]-2-hydroxy-3-oxopropoxy]-4-oxobut-2-enoic acid
CID 122664262
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-imidazol-1-yl-3-oxopropyl) 1-O-methyl (E)-but-2-enedioate
CID 122667260
dimethyl (Z)-but-2-enedioate;ethyl acetate
CID 174859797
[3-(diethylamino)-2-hydroxy-3-oxopropyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 11473031
4-O-(2-hydroxy-3-oxo-3-pyrazol-1-ylpropyl) 1-O-methyl (E)-but-2-enedioate
CID 122664290
4-O-[(Z)-4-ethoxy-4-oxobut-2-enoyl] 1-O-methyl (Z)-but-2-enedioate
CID 87630975
N,N-diethyl-2-hydroxy-3-sulfanylpropanamide
CID 86078182
4-O-[3-(4-methoxy-4-oxobut-2-enoyl)oxy-2-oxopropyl] 1-O-methyl but-2-enedioate
CID 123454763
CID 160615105
CID 160615105

Frequently Asked Questions

What is the IUPAC name of 4-O-[(2R)-3-(diethylamino)-2-hydroxy-3-oxopropyl] 1-O-methyl (E)-but-2-enedioate?
The IUPAC name of 4-O-[(2R)-3-(diethylamino)-2-hydroxy-3-oxopropyl] 1-O-methyl (E)-but-2-enedioate (CID 122664244) is 4-O-[(2R)-3-(diethylamino)-2-hydroxy-3-oxopropyl] 1-O-methyl (E)-but-2-enedioate.
What is the SMILES notation for 4-O-[(2R)-3-(diethylamino)-2-hydroxy-3-oxopropyl] 1-O-methyl (E)-but-2-enedioate?
The canonical SMILES for 4-O-[(2R)-3-(diethylamino)-2-hydroxy-3-oxopropyl] 1-O-methyl (E)-but-2-enedioate is CCN(CC)C(=O)[C@H](O)COC(=O)/C=C/C(=O)OC.
What is the InChIKey of 4-O-[(2R)-3-(diethylamino)-2-hydroxy-3-oxopropyl] 1-O-methyl (E)-but-2-enedioate?
The InChIKey is PAKNYOHWZGSJES-XCODYQFDSA-N. The full InChI is InChI=1S/C12H19NO6/c1-4-13(5-2)12(17)9(14)8-19-11(16)7-6-10(15)18-3/h6-7,9,14H,4-5,8H2,1-3H3/b7-6+/t9-/m1/s1.
What are the key properties of 4-O-[(2R)-3-(diethylamino)-2-hydroxy-3-oxopropyl] 1-O-methyl (E)-but-2-enedioate?
4-O-[(2R)-3-(diethylamino)-2-hydroxy-3-oxopropyl] 1-O-methyl (E)-but-2-enedioate has a molecular weight of 273.29 g/mol, XLogP of -0.51, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[(2R)-3-(diethylamino)-2-hydroxy-3-oxopropyl] 1-O-methyl (E)-but-2-enedioate is sourced from PubChem (CID 122664244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).