4-O-[(3S)-4-(diethylamino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] 1-O-methyl (E)-but-2-enedioate

C15H25NO6 — CID 122664289

IUPAC4-O-[(3S)-4-(diethylamino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] 1-O-methyl (E)-but-2-enedioate
SMILESCCN(CC)C(=O)[C@@H](O)C(C)(C)COC(=O)/C=C/C(=O)OC
InChIInChI=1S/C15H25NO6/c1-6-16(7-2)14(20)13(19)15(3,4)10-22-12(18)9-8-11(17)21-5/h8-9,13,19H,6-7,10H2,1-5H3/b9-8+/t13-/m1/s1
InChIKeyGASBEBDWMPZITG-MMQHEFTJSA-N
MW315.37 g/mol
LogP0.51
Rot. Bonds8

About 4-O-[(3S)-4-(diethylamino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] 1-O-methyl (E)-but-2-enedioate

4-O-[(3S)-4-(diethylamino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] 1-O-methyl (E)-but-2-enedioate (PubChem CID 122664289) has the molecular formula C15H25NO6 and a molecular weight of 315.37 g/mol. Its IUPAC name is 4-O-[(3S)-4-(diethylamino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] 1-O-methyl (E)-but-2-enedioate.

Molecular Properties

Compound Name4-O-[(3S)-4-(diethylamino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] 1-O-methyl (E)-but-2-enedioate
PubChem CID122664289
Molecular FormulaC15H25NO6
Molecular Weight315.37 g/mol
Exact Mass315.17
IUPAC Name4-O-[(3S)-4-(diethylamino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] 1-O-methyl (E)-but-2-enedioate
SMILESCCN(CC)C(=O)[C@@H](O)C(C)(C)COC(=O)/C=C/C(=O)OC
InChIInChI=1S/C15H25NO6/c1-6-16(7-2)14(20)13(19)15(3,4)10-22-12(18)9-8-11(17)21-5/h8-9,13,19H,6-7,10H2,1-5H3/b9-8+/t13-/m1/s1
InChIKeyGASBEBDWMPZITG-MMQHEFTJSA-N
XLogP0.51
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 50.51
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-[(2R)-3-(diethylamino)-2-hydroxy-3-oxopropyl] 1-O-methyl (E)-but-2-enedioate
CID 122664244
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
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-[(3R)-3-hydroxy-2,2-dimethyl-4-morpholin-4-yl-4-oxobutyl] 1-O-methyl (E)-but-2-enedioate
CID 122667391
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-[3-amino-2-(hydroxymethyl)-2-methyl-3-oxopropyl] 1-O-methyl (E)-but-2-enedioate
CID 122667268
(E)-4-(3,3-dimethoxy-2,2-dimethylpropoxy)-4-oxobut-2-enoic acid
CID 19785755
4-(3,3-dimethoxy-2,2-dimethylpropoxy)-4-oxobut-2-enoic acid
CID 54331608
bis(2,2-dimethylpropyl) (Z)-but-2-enedioate
CID 87865540
4-O-[3-[[(2S)-2-hydroxy-3,3-dimethylpentanoyl]amino]propyl] 1-O-methyl (E)-but-2-enedioate
CID 126492445
4-O-[2,2-bis(hydroxymethyl)-3-oxobutyl] 1-O-methyl (E)-but-2-enedioate
CID 122664328

Frequently Asked Questions

What is the IUPAC name of 4-O-[(3S)-4-(diethylamino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] 1-O-methyl (E)-but-2-enedioate?
The IUPAC name of 4-O-[(3S)-4-(diethylamino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] 1-O-methyl (E)-but-2-enedioate (CID 122664289) is 4-O-[(3S)-4-(diethylamino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] 1-O-methyl (E)-but-2-enedioate.
What is the SMILES notation for 4-O-[(3S)-4-(diethylamino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] 1-O-methyl (E)-but-2-enedioate?
The canonical SMILES for 4-O-[(3S)-4-(diethylamino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] 1-O-methyl (E)-but-2-enedioate is CCN(CC)C(=O)[C@@H](O)C(C)(C)COC(=O)/C=C/C(=O)OC.
What is the InChIKey of 4-O-[(3S)-4-(diethylamino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] 1-O-methyl (E)-but-2-enedioate?
The InChIKey is GASBEBDWMPZITG-MMQHEFTJSA-N. The full InChI is InChI=1S/C15H25NO6/c1-6-16(7-2)14(20)13(19)15(3,4)10-22-12(18)9-8-11(17)21-5/h8-9,13,19H,6-7,10H2,1-5H3/b9-8+/t13-/m1/s1.
What are the key properties of 4-O-[(3S)-4-(diethylamino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] 1-O-methyl (E)-but-2-enedioate?
4-O-[(3S)-4-(diethylamino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] 1-O-methyl (E)-but-2-enedioate has a molecular weight of 315.37 g/mol, XLogP of 0.51, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[(3S)-4-(diethylamino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] 1-O-methyl (E)-but-2-enedioate is sourced from PubChem (CID 122664289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).