4-O-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-pyrazol-1-ylbutyl] 1-O-methyl (E)-but-2-enedioate

C14H18N2O6 — CID 122664308

IUPAC4-O-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-pyrazol-1-ylbutyl] 1-O-methyl (E)-but-2-enedioate
SMILESCOC(=O)/C=C/C(=O)OCC(C)(C)[C@@H](O)C(=O)n1cccn1
InChIInChI=1S/C14H18N2O6/c1-14(2,9-22-11(18)6-5-10(17)21-3)12(19)13(20)16-8-4-7-15-16/h4-8,12,19H,9H2,1-3H3/b6-5+/t12-/m0/s1
InChIKeyUCZLYVWLRQEXFV-FYJFLYSWSA-N
MW310.31 g/mol
LogP0.18
Rot. Bonds6

About 4-O-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-pyrazol-1-ylbutyl] 1-O-methyl (E)-but-2-enedioate

4-O-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-pyrazol-1-ylbutyl] 1-O-methyl (E)-but-2-enedioate (PubChem CID 122664308) has the molecular formula C14H18N2O6 and a molecular weight of 310.31 g/mol. Its IUPAC name is 4-O-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-pyrazol-1-ylbutyl] 1-O-methyl (E)-but-2-enedioate.

Molecular Properties

Compound Name4-O-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-pyrazol-1-ylbutyl] 1-O-methyl (E)-but-2-enedioate
PubChem CID122664308
Molecular FormulaC14H18N2O6
Molecular Weight310.31 g/mol
Exact Mass310.12
IUPAC Name4-O-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-pyrazol-1-ylbutyl] 1-O-methyl (E)-but-2-enedioate
SMILESCOC(=O)/C=C/C(=O)OCC(C)(C)[C@@H](O)C(=O)n1cccn1
InChIInChI=1S/C14H18N2O6/c1-14(2,9-22-11(18)6-5-10(17)21-3)12(19)13(20)16-8-4-7-15-16/h4-8,12,19H,9H2,1-3H3/b6-5+/t12-/m0/s1
InChIKeyUCZLYVWLRQEXFV-FYJFLYSWSA-N
XLogP0.18
TPSA107.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 50.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-O-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-pyrazol-1-ylbutyl] 1-O-methyl (E)-but-2-enedioate with MolForge

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Launch Full Analysis

Related Compounds

4-O-(2-hydroxy-3-oxo-3-pyrazol-1-ylpropyl) 1-O-methyl (E)-but-2-enedioate
CID 122664290
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-[(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-oxobutan-2-yl]amino]butyl] 1-O-methyl (E)-but-2-enedioate
CID 122664301
1-O-methyl 4-O-(2-pyrazol-1-ylethyl) but-2-enedioate
CID 123418072
4-O-[2-[[(E)-4-methoxy-4-oxobut-2-enoyl]oxymethyl]-4-pyrazol-1-ylbutyl] 1-O-methyl (E)-but-2-enedioate
CID 122436278
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-(2-hydroxy-3-imidazol-1-yl-3-oxopropyl) 1-O-methyl (E)-but-2-enedioate
CID 122667260
2-amino-1-pyrazol-1-ylpropan-1-one
CID 76503480
1-O-methyl 4-O-(trimethylsilylmethyl) (E)-but-2-enedioate
CID 139675883
4-(3,3-dimethoxy-2,2-dimethylpropoxy)-4-oxobut-2-enoic acid
CID 54331608

Frequently Asked Questions

What is the IUPAC name of 4-O-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-pyrazol-1-ylbutyl] 1-O-methyl (E)-but-2-enedioate?
The IUPAC name of 4-O-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-pyrazol-1-ylbutyl] 1-O-methyl (E)-but-2-enedioate (CID 122664308) is 4-O-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-pyrazol-1-ylbutyl] 1-O-methyl (E)-but-2-enedioate.
What is the SMILES notation for 4-O-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-pyrazol-1-ylbutyl] 1-O-methyl (E)-but-2-enedioate?
The canonical SMILES for 4-O-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-pyrazol-1-ylbutyl] 1-O-methyl (E)-but-2-enedioate is COC(=O)/C=C/C(=O)OCC(C)(C)[C@@H](O)C(=O)n1cccn1.
What is the InChIKey of 4-O-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-pyrazol-1-ylbutyl] 1-O-methyl (E)-but-2-enedioate?
The InChIKey is UCZLYVWLRQEXFV-FYJFLYSWSA-N. The full InChI is InChI=1S/C14H18N2O6/c1-14(2,9-22-11(18)6-5-10(17)21-3)12(19)13(20)16-8-4-7-15-16/h4-8,12,19H,9H2,1-3H3/b6-5+/t12-/m0/s1.
What are the key properties of 4-O-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-pyrazol-1-ylbutyl] 1-O-methyl (E)-but-2-enedioate?
4-O-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-pyrazol-1-ylbutyl] 1-O-methyl (E)-but-2-enedioate has a molecular weight of 310.31 g/mol, XLogP of 0.18, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-pyrazol-1-ylbutyl] 1-O-methyl (E)-but-2-enedioate is sourced from PubChem (CID 122664308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).