tert-butyl (2R)-4-hydroxy-1-(4-methoxyphenyl)-5-oxo-2-phenyl-2H-pyrrole-3-carboxylate

C22H23NO5 — CID 54750460

IUPACtert-butyl (2R)-4-hydroxy-1-(4-methoxyphenyl)-5-oxo-2-phenyl-2H-pyrrole-3-carboxylate
SMILESCOc1ccc(N2C(=O)C(O)=C(C(=O)OC(C)(C)C)[C@H]2c2ccccc2)cc1
InChIInChI=1S/C22H23NO5/c1-22(2,3)28-21(26)17-18(14-8-6-5-7-9-14)23(20(25)19(17)24)15-10-12-16(27-4)13-11-15/h5-13,18,24H,1-4H3/t18-/m1/s1
InChIKeyUAZSLQYLTGBUCC-GOSISDBHSA-N
MW381.43 g/mol
LogP3.94
Rot. Bonds4

About tert-butyl (2R)-4-hydroxy-1-(4-methoxyphenyl)-5-oxo-2-phenyl-2H-pyrrole-3-carboxylate

tert-butyl (2R)-4-hydroxy-1-(4-methoxyphenyl)-5-oxo-2-phenyl-2H-pyrrole-3-carboxylate (PubChem CID 54750460) has the molecular formula C22H23NO5 and a molecular weight of 381.43 g/mol. Its IUPAC name is tert-butyl (2R)-4-hydroxy-1-(4-methoxyphenyl)-5-oxo-2-phenyl-2H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-4-hydroxy-1-(4-methoxyphenyl)-5-oxo-2-phenyl-2H-pyrrole-3-carboxylate
PubChem CID54750460
Molecular FormulaC22H23NO5
Molecular Weight381.43 g/mol
Exact Mass381.16
IUPAC Nametert-butyl (2R)-4-hydroxy-1-(4-methoxyphenyl)-5-oxo-2-phenyl-2H-pyrrole-3-carboxylate
SMILESCOc1ccc(N2C(=O)C(O)=C(C(=O)OC(C)(C)C)[C@H]2c2ccccc2)cc1
InChIInChI=1S/C22H23NO5/c1-22(2,3)28-21(26)17-18(14-8-6-5-7-9-14)23(20(25)19(17)24)15-10-12-16(27-4)13-11-15/h5-13,18,24H,1-4H3/t18-/m1/s1
InChIKeyUAZSLQYLTGBUCC-GOSISDBHSA-N
XLogP3.94
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-hydroxy-5-oxo-1,2-diphenyl-2H-pyrrole-3-carboxylate
CID 54736162
3-(2,2-dimethylpropanoyl)-4-hydroxy-1-(4-methoxyphenyl)-2-(3-methylphenyl)-2H-pyrrol-5-one
CID 108584249
3-acetyl-4-hydroxy-2-(4-methoxyphenyl)-1-(4-methylphenyl)-2H-pyrrol-5-one
CID 2868511
3-acetyl-4-hydroxy-1-(3-methoxyphenyl)-2-phenyl-2H-pyrrol-5-one
CID 4638719
(2R)-3-acetyl-4-hydroxy-1-(3-methoxyphenyl)-2-phenyl-2H-pyrrol-5-one
CID 949634
(2S)-2-[4-(dimethylamino)phenyl]-4-hydroxy-1-(4-methoxyphenyl)-3-[(Z)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one
CID 92847908
3-acetyl-4-hydroxy-2-(3-methoxyphenyl)-1-phenyl-2H-pyrrol-5-one
CID 134115145
(2R)-3-acetyl-4-hydroxy-1,2-diphenyl-2H-pyrrol-5-one
CID 790603
4-(3-acetyl-4-hydroxy-5-oxo-2-phenyl-2H-pyrrol-1-yl)benzoic acid
CID 666307
1-(4-chlorophenyl)-3-(2,2-dimethylpropanoyl)-4-hydroxy-2-phenyl-2H-pyrrol-5-one
CID 108638973
dimethyl (2R,5R)-1-(4-methoxyphenyl)-2,5-diphenyl-2,5-dihydropyrrole-3,4-dicarboxylate
CID 9499901
ethyl 4-hydroxy-2-(4-methoxyphenyl)-5-oxo-1-(4-sulfamoylphenyl)-2H-pyrrole-3-carboxylate
CID 54676164

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-4-hydroxy-1-(4-methoxyphenyl)-5-oxo-2-phenyl-2H-pyrrole-3-carboxylate?
The IUPAC name of tert-butyl (2R)-4-hydroxy-1-(4-methoxyphenyl)-5-oxo-2-phenyl-2H-pyrrole-3-carboxylate (CID 54750460) is tert-butyl (2R)-4-hydroxy-1-(4-methoxyphenyl)-5-oxo-2-phenyl-2H-pyrrole-3-carboxylate.
What is the SMILES notation for tert-butyl (2R)-4-hydroxy-1-(4-methoxyphenyl)-5-oxo-2-phenyl-2H-pyrrole-3-carboxylate?
The canonical SMILES for tert-butyl (2R)-4-hydroxy-1-(4-methoxyphenyl)-5-oxo-2-phenyl-2H-pyrrole-3-carboxylate is COc1ccc(N2C(=O)C(O)=C(C(=O)OC(C)(C)C)[C@H]2c2ccccc2)cc1.
What is the InChIKey of tert-butyl (2R)-4-hydroxy-1-(4-methoxyphenyl)-5-oxo-2-phenyl-2H-pyrrole-3-carboxylate?
The InChIKey is UAZSLQYLTGBUCC-GOSISDBHSA-N. The full InChI is InChI=1S/C22H23NO5/c1-22(2,3)28-21(26)17-18(14-8-6-5-7-9-14)23(20(25)19(17)24)15-10-12-16(27-4)13-11-15/h5-13,18,24H,1-4H3/t18-/m1/s1.
What are the key properties of tert-butyl (2R)-4-hydroxy-1-(4-methoxyphenyl)-5-oxo-2-phenyl-2H-pyrrole-3-carboxylate?
tert-butyl (2R)-4-hydroxy-1-(4-methoxyphenyl)-5-oxo-2-phenyl-2H-pyrrole-3-carboxylate has a molecular weight of 381.43 g/mol, XLogP of 3.94, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-4-hydroxy-1-(4-methoxyphenyl)-5-oxo-2-phenyl-2H-pyrrole-3-carboxylate is sourced from PubChem (CID 54750460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).