ethyl (2R)-4-hydroxy-2-methyl-5-oxo-1-phenylpyrrole-2-carboxylate

C14H15NO4 — CID 98459518

IUPACethyl (2R)-4-hydroxy-2-methyl-5-oxo-1-phenylpyrrole-2-carboxylate
SMILESCCOC(=O)[C@@]1(C)C=C(O)C(=O)N1c1ccccc1
InChIInChI=1S/C14H15NO4/c1-3-19-13(18)14(2)9-11(16)12(17)15(14)10-7-5-4-6-8-10/h4-9,16H,3H2,1-2H3/t14-/m1/s1
InChIKeyXNSOBNVPYLNDND-CQSZACIVSA-N
MW261.28 g/mol
LogP1.80
Rot. Bonds3

About ethyl (2R)-4-hydroxy-2-methyl-5-oxo-1-phenylpyrrole-2-carboxylate

ethyl (2R)-4-hydroxy-2-methyl-5-oxo-1-phenylpyrrole-2-carboxylate (PubChem CID 98459518) has the molecular formula C14H15NO4 and a molecular weight of 261.28 g/mol. Its IUPAC name is ethyl (2R)-4-hydroxy-2-methyl-5-oxo-1-phenylpyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl (2R)-4-hydroxy-2-methyl-5-oxo-1-phenylpyrrole-2-carboxylate
PubChem CID98459518
Molecular FormulaC14H15NO4
Molecular Weight261.28 g/mol
Exact Mass261.10
IUPAC Nameethyl (2R)-4-hydroxy-2-methyl-5-oxo-1-phenylpyrrole-2-carboxylate
SMILESCCOC(=O)[C@@]1(C)C=C(O)C(=O)N1c1ccccc1
InChIInChI=1S/C14H15NO4/c1-3-19-13(18)14(2)9-11(16)12(17)15(14)10-7-5-4-6-8-10/h4-9,16H,3H2,1-2H3/t14-/m1/s1
InChIKeyXNSOBNVPYLNDND-CQSZACIVSA-N
XLogP1.80
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-(4-chloroanilino)-2-methyl-5-oxo-1-phenylpyrrole-2-carboxylate
CID 3540940
ethyl 4-(4-bromoanilino)-2-methyl-5-oxo-1-phenylpyrrole-2-carboxylate
CID 3327045
ethyl 3-bromo-4-hydroxy-2-methyl-5-oxo-1-phenylpyrrole-2-carboxylate
CID 2891433
ethyl 4-(2-ethoxycarbonylanilino)-2-methyl-5-oxo-1-phenylpyrrole-2-carboxylate
CID 2889021
2-carboxy-4-[[(5R)-5-ethoxycarbonyl-5-methyl-2-oxo-1-phenylpyrrol-3-yl]amino]phenolate
CID 54715393
ethyl 3-methyl-1-phenylazetidine-3-carboxylate
CID 134994378
ethyl (2S,3R)-3-methyl-4,5-dioxo-1,2-diphenylpyrrolidine-3-carboxylate
CID 14868335
ethyl (2R,3R)-3-methyl-4,5-dioxo-1,2-diphenylpyrrolidine-3-carboxylate
CID 14868336
ethyl 5-methyl-2,4-dioxo-3-phenyl-1,3-oxazolidine-5-carboxylate
CID 20530498
ethyl (1R,2S,6R,7S)-1,7,8,9,10-pentamethyl-3,5-dioxo-4-phenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-10-carboxylate
CID 15202325
diethyl 2-oxo-1-phenylpiperidine-4,4-dicarboxylate
CID 54527623
ethyl 4-hydroxy-2-methyl-5-oxofuran-2-carboxylate
CID 13278104

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-4-hydroxy-2-methyl-5-oxo-1-phenylpyrrole-2-carboxylate?
The IUPAC name of ethyl (2R)-4-hydroxy-2-methyl-5-oxo-1-phenylpyrrole-2-carboxylate (CID 98459518) is ethyl (2R)-4-hydroxy-2-methyl-5-oxo-1-phenylpyrrole-2-carboxylate.
What is the SMILES notation for ethyl (2R)-4-hydroxy-2-methyl-5-oxo-1-phenylpyrrole-2-carboxylate?
The canonical SMILES for ethyl (2R)-4-hydroxy-2-methyl-5-oxo-1-phenylpyrrole-2-carboxylate is CCOC(=O)[C@@]1(C)C=C(O)C(=O)N1c1ccccc1.
What is the InChIKey of ethyl (2R)-4-hydroxy-2-methyl-5-oxo-1-phenylpyrrole-2-carboxylate?
The InChIKey is XNSOBNVPYLNDND-CQSZACIVSA-N. The full InChI is InChI=1S/C14H15NO4/c1-3-19-13(18)14(2)9-11(16)12(17)15(14)10-7-5-4-6-8-10/h4-9,16H,3H2,1-2H3/t14-/m1/s1.
What are the key properties of ethyl (2R)-4-hydroxy-2-methyl-5-oxo-1-phenylpyrrole-2-carboxylate?
ethyl (2R)-4-hydroxy-2-methyl-5-oxo-1-phenylpyrrole-2-carboxylate has a molecular weight of 261.28 g/mol, XLogP of 1.80, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-4-hydroxy-2-methyl-5-oxo-1-phenylpyrrole-2-carboxylate is sourced from PubChem (CID 98459518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).