tert-butyl (2S)-2-[(1R)-1-(4-methoxyphenyl)-3-oxo-3-phenylpropyl]-5-oxo-2H-pyrrole-1-carboxylate

C25H27NO5 — CID 134944886

IUPACtert-butyl (2S)-2-[(1R)-1-(4-methoxyphenyl)-3-oxo-3-phenylpropyl]-5-oxo-2H-pyrrole-1-carboxylate
SMILESCOc1ccc([C@@H](CC(=O)c2ccccc2)[C@@H]2C=CC(=O)N2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C25H27NO5/c1-25(2,3)31-24(29)26-21(14-15-23(26)28)20(17-10-12-19(30-4)13-11-17)16-22(27)18-8-6-5-7-9-18/h5-15,20-21H,16H2,1-4H3/t20-,21+/m1/s1
InChIKeyRALDEIYPCPUIST-RTWAWAEBSA-N
MW421.49 g/mol
LogP4.75
Rot. Bonds6

About tert-butyl (2S)-2-[(1R)-1-(4-methoxyphenyl)-3-oxo-3-phenylpropyl]-5-oxo-2H-pyrrole-1-carboxylate

tert-butyl (2S)-2-[(1R)-1-(4-methoxyphenyl)-3-oxo-3-phenylpropyl]-5-oxo-2H-pyrrole-1-carboxylate (PubChem CID 134944886) has the molecular formula C25H27NO5 and a molecular weight of 421.49 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(1R)-1-(4-methoxyphenyl)-3-oxo-3-phenylpropyl]-5-oxo-2H-pyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(1R)-1-(4-methoxyphenyl)-3-oxo-3-phenylpropyl]-5-oxo-2H-pyrrole-1-carboxylate
PubChem CID134944886
Molecular FormulaC25H27NO5
Molecular Weight421.49 g/mol
Exact Mass421.19
IUPAC Nametert-butyl (2S)-2-[(1R)-1-(4-methoxyphenyl)-3-oxo-3-phenylpropyl]-5-oxo-2H-pyrrole-1-carboxylate
SMILESCOc1ccc([C@@H](CC(=O)c2ccccc2)[C@@H]2C=CC(=O)N2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C25H27NO5/c1-25(2,3)31-24(29)26-21(14-15-23(26)28)20(17-10-12-19(30-4)13-11-17)16-22(27)18-8-6-5-7-9-18/h5-15,20-21H,16H2,1-4H3/t20-,21+/m1/s1
InChIKeyRALDEIYPCPUIST-RTWAWAEBSA-N
XLogP4.75
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.49
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (2S)-2-[(S)-hydroxy(naphthalen-2-yl)methyl]-5-oxo-2H-pyrrole-1-carboxylate
CID 102297484
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CID 102450873
tert-butyl 2-[1-(4-methylphenyl)-2-(3-oxocyclohexen-1-yl)ethyl]-5-oxo-2H-pyrrole-1-carboxylate
CID 122207739
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CID 158274985
tert-butyl (2S)-2-methyl-5-oxo-2-[(1R)-3-oxo-1-phenylbutyl]pyrrole-1-carboxylate
CID 86278010
4,4,4-trifluoro-3-(4-methoxyphenyl)-1-phenylbutan-1-one
CID 71421950
2-[3-(4-methoxyphenyl)-3-oxo-1-phenylpropyl]cyclopentan-1-one
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tert-butyl (2R)-2-[(1S)-1-(furan-2-yl)-2-nitroethyl]-5-oxo-2H-pyrrole-1-carboxylate
CID 101499858
3-(hydroxyamino)-3-(4-methoxyphenyl)-1-phenylpropan-1-one
CID 15639389
(3R)-3-(4-methoxyphenyl)-1-phenylpentane-1,4-dione
CID 23661145
tert-butyl (2R)-2-[(1R,2S)-2-methoxy-2-methyl-1-(tritylsulfanylamino)butyl]-5-oxo-2H-pyrrole-1-carboxylate
CID 10166888
(2R)-2-[(1R)-3-(4-methoxyphenyl)-3-oxo-1-phenylpropyl]cyclohexan-1-one
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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(1R)-1-(4-methoxyphenyl)-3-oxo-3-phenylpropyl]-5-oxo-2H-pyrrole-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[(1R)-1-(4-methoxyphenyl)-3-oxo-3-phenylpropyl]-5-oxo-2H-pyrrole-1-carboxylate (CID 134944886) is tert-butyl (2S)-2-[(1R)-1-(4-methoxyphenyl)-3-oxo-3-phenylpropyl]-5-oxo-2H-pyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[(1R)-1-(4-methoxyphenyl)-3-oxo-3-phenylpropyl]-5-oxo-2H-pyrrole-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[(1R)-1-(4-methoxyphenyl)-3-oxo-3-phenylpropyl]-5-oxo-2H-pyrrole-1-carboxylate is COc1ccc([C@@H](CC(=O)c2ccccc2)[C@@H]2C=CC(=O)N2C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl (2S)-2-[(1R)-1-(4-methoxyphenyl)-3-oxo-3-phenylpropyl]-5-oxo-2H-pyrrole-1-carboxylate?
The InChIKey is RALDEIYPCPUIST-RTWAWAEBSA-N. The full InChI is InChI=1S/C25H27NO5/c1-25(2,3)31-24(29)26-21(14-15-23(26)28)20(17-10-12-19(30-4)13-11-17)16-22(27)18-8-6-5-7-9-18/h5-15,20-21H,16H2,1-4H3/t20-,21+/m1/s1.
What are the key properties of tert-butyl (2S)-2-[(1R)-1-(4-methoxyphenyl)-3-oxo-3-phenylpropyl]-5-oxo-2H-pyrrole-1-carboxylate?
tert-butyl (2S)-2-[(1R)-1-(4-methoxyphenyl)-3-oxo-3-phenylpropyl]-5-oxo-2H-pyrrole-1-carboxylate has a molecular weight of 421.49 g/mol, XLogP of 4.75, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(1R)-1-(4-methoxyphenyl)-3-oxo-3-phenylpropyl]-5-oxo-2H-pyrrole-1-carboxylate is sourced from PubChem (CID 134944886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).