methyl 2-[(4-hydroxy-5,5-dimethyl-2-oxo-1H-pyrrol-3-yl)-phenylmethyl]-3-oxobutanoate

C18H21NO5 — CID 102351901

IUPACmethyl 2-[(4-hydroxy-5,5-dimethyl-2-oxo-1H-pyrrol-3-yl)-phenylmethyl]-3-oxobutanoate
SMILESCOC(=O)C(C(C)=O)C(C1=C(O)C(C)(C)NC1=O)c1ccccc1
InChIInChI=1S/C18H21NO5/c1-10(20)12(17(23)24-4)13(11-8-6-5-7-9-11)14-15(21)18(2,3)19-16(14)22/h5-9,12-13,21H,1-4H3,(H,19,22)
InChIKeyBNUDCIOGZLTAPP-UHFFFAOYSA-N
MW331.37 g/mol
LogP1.87
Rot. Bonds5

About methyl 2-[(4-hydroxy-5,5-dimethyl-2-oxo-1H-pyrrol-3-yl)-phenylmethyl]-3-oxobutanoate

methyl 2-[(4-hydroxy-5,5-dimethyl-2-oxo-1H-pyrrol-3-yl)-phenylmethyl]-3-oxobutanoate (PubChem CID 102351901) has the molecular formula C18H21NO5 and a molecular weight of 331.37 g/mol. Its IUPAC name is methyl 2-[(4-hydroxy-5,5-dimethyl-2-oxo-1H-pyrrol-3-yl)-phenylmethyl]-3-oxobutanoate.

Molecular Properties

Compound Namemethyl 2-[(4-hydroxy-5,5-dimethyl-2-oxo-1H-pyrrol-3-yl)-phenylmethyl]-3-oxobutanoate
PubChem CID102351901
Molecular FormulaC18H21NO5
Molecular Weight331.37 g/mol
Exact Mass331.14
IUPAC Namemethyl 2-[(4-hydroxy-5,5-dimethyl-2-oxo-1H-pyrrol-3-yl)-phenylmethyl]-3-oxobutanoate
SMILESCOC(=O)C(C(C)=O)C(C1=C(O)C(C)(C)NC1=O)c1ccccc1
InChIInChI=1S/C18H21NO5/c1-10(20)12(17(23)24-4)13(11-8-6-5-7-9-11)14-15(21)18(2,3)19-16(14)22/h5-9,12-13,21H,1-4H3,(H,19,22)
InChIKeyBNUDCIOGZLTAPP-UHFFFAOYSA-N
XLogP1.87
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

dimethyl 2-acetyl-3-phenylbutanedioate
CID 67244265
methyl 2-acetyl-3-phenylbutanoate
CID 12561390
methyl 2-[hydroxy(phenyl)methyl]-3-oxobutanoate
CID 102026591
dimethyl 2-[(2-methoxy-4-oxofuran-3-yl)-phenylmethyl]propanedioate
CID 71605489
methyl 2-methyl-3,3-diphenylpropanoate
CID 14089584
4-hydroxy-5,5-dimethyl-3-propan-2-yl-1H-pyrrol-2-one
CID 98086764
3-[(3-methoxyphenyl)-phenylmethyl]pentane-2,4-dione
CID 132516605
dimethyl 2-[[2-(fluoromethyl)phenyl]-phenylmethyl]propanedioate
CID 42600773
methyl 3-oxo-2-[(R)-phenyl-(prop-2-enoxycarbonylamino)methyl]butanoate
CID 89384806
methyl (2R,3R,4S)-2-acetyl-4-nitro-3,4-diphenylbutanoate
CID 51410984
[(1R)-2-methoxy-2-oxo-1-phenylethyl]azanium chloride
CID 10856539
dimethyl 2-(2-oxo-1-phenylethyl)propanedioate
CID 10933918

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-hydroxy-5,5-dimethyl-2-oxo-1H-pyrrol-3-yl)-phenylmethyl]-3-oxobutanoate?
The IUPAC name of methyl 2-[(4-hydroxy-5,5-dimethyl-2-oxo-1H-pyrrol-3-yl)-phenylmethyl]-3-oxobutanoate (CID 102351901) is methyl 2-[(4-hydroxy-5,5-dimethyl-2-oxo-1H-pyrrol-3-yl)-phenylmethyl]-3-oxobutanoate.
What is the SMILES notation for methyl 2-[(4-hydroxy-5,5-dimethyl-2-oxo-1H-pyrrol-3-yl)-phenylmethyl]-3-oxobutanoate?
The canonical SMILES for methyl 2-[(4-hydroxy-5,5-dimethyl-2-oxo-1H-pyrrol-3-yl)-phenylmethyl]-3-oxobutanoate is COC(=O)C(C(C)=O)C(C1=C(O)C(C)(C)NC1=O)c1ccccc1.
What is the InChIKey of methyl 2-[(4-hydroxy-5,5-dimethyl-2-oxo-1H-pyrrol-3-yl)-phenylmethyl]-3-oxobutanoate?
The InChIKey is BNUDCIOGZLTAPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO5/c1-10(20)12(17(23)24-4)13(11-8-6-5-7-9-11)14-15(21)18(2,3)19-16(14)22/h5-9,12-13,21H,1-4H3,(H,19,22).
What are the key properties of methyl 2-[(4-hydroxy-5,5-dimethyl-2-oxo-1H-pyrrol-3-yl)-phenylmethyl]-3-oxobutanoate?
methyl 2-[(4-hydroxy-5,5-dimethyl-2-oxo-1H-pyrrol-3-yl)-phenylmethyl]-3-oxobutanoate has a molecular weight of 331.37 g/mol, XLogP of 1.87, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-hydroxy-5,5-dimethyl-2-oxo-1H-pyrrol-3-yl)-phenylmethyl]-3-oxobutanoate is sourced from PubChem (CID 102351901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).