tert-butyl (2S)-5-oxo-2-[(1S)-3-oxo-1-phenylbutyl]-2-phenylpyrrole-1-carboxylate

C25H27NO4 — CID 86278009

IUPACtert-butyl (2S)-5-oxo-2-[(1S)-3-oxo-1-phenylbutyl]-2-phenylpyrrole-1-carboxylate
SMILESCC(=O)C[C@@H](c1ccccc1)[C@]1(c2ccccc2)C=CC(=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C25H27NO4/c1-18(27)17-21(19-11-7-5-8-12-19)25(20-13-9-6-10-14-20)16-15-22(28)26(25)23(29)30-24(2,3)4/h5-16,21H,17H2,1-4H3/t21-,25+/m0/s1
InChIKeyAYOSGTVVDHOHMP-SQJMNOBHSA-N
MW405.49 g/mol
LogP4.98
Rot. Bonds5

About tert-butyl (2S)-5-oxo-2-[(1S)-3-oxo-1-phenylbutyl]-2-phenylpyrrole-1-carboxylate

tert-butyl (2S)-5-oxo-2-[(1S)-3-oxo-1-phenylbutyl]-2-phenylpyrrole-1-carboxylate (PubChem CID 86278009) has the molecular formula C25H27NO4 and a molecular weight of 405.49 g/mol. Its IUPAC name is tert-butyl (2S)-5-oxo-2-[(1S)-3-oxo-1-phenylbutyl]-2-phenylpyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-5-oxo-2-[(1S)-3-oxo-1-phenylbutyl]-2-phenylpyrrole-1-carboxylate
PubChem CID86278009
Molecular FormulaC25H27NO4
Molecular Weight405.49 g/mol
Exact Mass405.19
IUPAC Nametert-butyl (2S)-5-oxo-2-[(1S)-3-oxo-1-phenylbutyl]-2-phenylpyrrole-1-carboxylate
SMILESCC(=O)C[C@@H](c1ccccc1)[C@]1(c2ccccc2)C=CC(=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C25H27NO4/c1-18(27)17-21(19-11-7-5-8-12-19)25(20-13-9-6-10-14-20)16-15-22(28)26(25)23(29)30-24(2,3)4/h5-16,21H,17H2,1-4H3/t21-,25+/m0/s1
InChIKeyAYOSGTVVDHOHMP-SQJMNOBHSA-N
XLogP4.98
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.49
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (2S)-2-methyl-5-oxo-2-[(1R)-3-oxo-1-phenylbutyl]pyrrole-1-carboxylate
CID 86278010
tert-butyl (2S)-2-cyano-2-methyl-5-oxopyrrole-1-carboxylate
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tert-butyl (2S)-2-[(1R)-1-(4-methoxyphenyl)-3-oxo-3-phenylpropyl]-5-oxo-2H-pyrrole-1-carboxylate
CID 134944886
2-bromo-2-[(1R)-3-oxo-1-phenylbutyl]indene-1,3-dione
CID 30619127
tert-butyl 4-(2,2-diphenylacetyl)piperazine-1-carboxylate
CID 16617188
tert-butyl (3S)-4-oxo-3-phenylbutanoate
CID 165121865
tert-butyl (4S)-4-[(2R)-2-hydroxy-2-phenylethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 91369582
tert-butyl 4-[(1R)-2-amino-1-phenylethyl]piperazine-1-carboxylate
CID 51623312
tert-butyl (2S)-5-oxo-2-phenyl-2-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethoxy]methyl]pyrrolidine-1-carboxylate
CID 71165638
tert-butyl 3-methyl-1-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-phenylethyl]-5-oxo-1,2,4-triazole-4-carboxylate
CID 10716955
tert-butyl 4-(2-phenoxyacetyl)piperazine-1-carboxylate
CID 66847563
tert-butyl (3R)-3-hydroxy-3-phenylpyrrolidine-1-carboxylate
CID 70992618

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-5-oxo-2-[(1S)-3-oxo-1-phenylbutyl]-2-phenylpyrrole-1-carboxylate?
The IUPAC name of tert-butyl (2S)-5-oxo-2-[(1S)-3-oxo-1-phenylbutyl]-2-phenylpyrrole-1-carboxylate (CID 86278009) is tert-butyl (2S)-5-oxo-2-[(1S)-3-oxo-1-phenylbutyl]-2-phenylpyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-5-oxo-2-[(1S)-3-oxo-1-phenylbutyl]-2-phenylpyrrole-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-5-oxo-2-[(1S)-3-oxo-1-phenylbutyl]-2-phenylpyrrole-1-carboxylate is CC(=O)C[C@@H](c1ccccc1)[C@]1(c2ccccc2)C=CC(=O)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-5-oxo-2-[(1S)-3-oxo-1-phenylbutyl]-2-phenylpyrrole-1-carboxylate?
The InChIKey is AYOSGTVVDHOHMP-SQJMNOBHSA-N. The full InChI is InChI=1S/C25H27NO4/c1-18(27)17-21(19-11-7-5-8-12-19)25(20-13-9-6-10-14-20)16-15-22(28)26(25)23(29)30-24(2,3)4/h5-16,21H,17H2,1-4H3/t21-,25+/m0/s1.
What are the key properties of tert-butyl (2S)-5-oxo-2-[(1S)-3-oxo-1-phenylbutyl]-2-phenylpyrrole-1-carboxylate?
tert-butyl (2S)-5-oxo-2-[(1S)-3-oxo-1-phenylbutyl]-2-phenylpyrrole-1-carboxylate has a molecular weight of 405.49 g/mol, XLogP of 4.98, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-5-oxo-2-[(1S)-3-oxo-1-phenylbutyl]-2-phenylpyrrole-1-carboxylate is sourced from PubChem (CID 86278009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).