tert-butyl 2-[1-(4-methylphenyl)-2-(3-oxocyclohexen-1-yl)ethyl]-5-oxo-2H-pyrrole-1-carboxylate

C24H29NO4 — CID 122207739

IUPACtert-butyl 2-[1-(4-methylphenyl)-2-(3-oxocyclohexen-1-yl)ethyl]-5-oxo-2H-pyrrole-1-carboxylate
SMILESCc1ccc(C(CC2=CC(=O)CCC2)C2C=CC(=O)N2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C24H29NO4/c1-16-8-10-18(11-9-16)20(15-17-6-5-7-19(26)14-17)21-12-13-22(27)25(21)23(28)29-24(2,3)4/h8-14,20-21H,5-7,15H2,1-4H3
InChIKeyKWHQXWVGCKWMAU-UHFFFAOYSA-N
MW395.50 g/mol
LogP4.85
Rot. Bonds4

About tert-butyl 2-[1-(4-methylphenyl)-2-(3-oxocyclohexen-1-yl)ethyl]-5-oxo-2H-pyrrole-1-carboxylate

tert-butyl 2-[1-(4-methylphenyl)-2-(3-oxocyclohexen-1-yl)ethyl]-5-oxo-2H-pyrrole-1-carboxylate (PubChem CID 122207739) has the molecular formula C24H29NO4 and a molecular weight of 395.50 g/mol. Its IUPAC name is tert-butyl 2-[1-(4-methylphenyl)-2-(3-oxocyclohexen-1-yl)ethyl]-5-oxo-2H-pyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[1-(4-methylphenyl)-2-(3-oxocyclohexen-1-yl)ethyl]-5-oxo-2H-pyrrole-1-carboxylate
PubChem CID122207739
Molecular FormulaC24H29NO4
Molecular Weight395.50 g/mol
Exact Mass395.21
IUPAC Nametert-butyl 2-[1-(4-methylphenyl)-2-(3-oxocyclohexen-1-yl)ethyl]-5-oxo-2H-pyrrole-1-carboxylate
SMILESCc1ccc(C(CC2=CC(=O)CCC2)C2C=CC(=O)N2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C24H29NO4/c1-16-8-10-18(11-9-16)20(15-17-6-5-7-19(26)14-17)21-12-13-22(27)25(21)23(28)29-24(2,3)4/h8-14,20-21H,5-7,15H2,1-4H3
InChIKeyKWHQXWVGCKWMAU-UHFFFAOYSA-N
XLogP4.85
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (2S)-2-[(1R)-1-(4-methoxyphenyl)-3-oxo-3-phenylpropyl]-5-oxo-2H-pyrrole-1-carboxylate
CID 134944886
tert-butyl (2S)-2-[(1R)-1-hydroxyethyl]-5-oxo-2H-pyrrole-1-carboxylate
CID 130866312
dimethyl 2-[(S)-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxo-2H-pyrrol-2-yl]-phenylmethyl]propanedioate
CID 102450873
tert-butyl (2S)-2-[(S)-hydroxy(naphthalen-2-yl)methyl]-5-oxo-2H-pyrrole-1-carboxylate
CID 102297484
tert-butyl (2R)-2-[(R)-(4-chlorophenyl)-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5-oxo-2H-pyrrole-1-carboxylate
CID 135065072
tert-butyl (2R)-2-[(1S)-1-(furan-2-yl)-2-nitroethyl]-5-oxo-2H-pyrrole-1-carboxylate
CID 101499858
tert-butyl (2R)-2-[(1S,2R)-2-methoxy-1-(4-methoxyanilino)-2-methylpentyl]-5-oxo-2H-pyrrole-1-carboxylate;tert-butyl (2R)-2-[(2R)-2-methoxy-1-(4-methoxyanilino)-2-methylpentyl]-5-oxo-2H-pyrrole-1-carboxylate
CID 158274983
tert-butyl (2R)-2-[(1R,2S)-2-methoxy-2-methyl-1-(tritylsulfanylamino)butyl]-5-oxo-2H-pyrrole-1-carboxylate
CID 10166888
tert-butyl (2R)-2-[(1S,2R)-2-methoxy-1-(4-methoxyanilino)-2-methylpentyl]-5-oxo-2H-pyrrole-1-carboxylate
CID 158274985
tert-butyl (2S)-2-(methoxymethyl)-5-oxo-2H-pyrrole-1-carboxylate
CID 10036680
tert-butyl 4-[2-hydroxy-1-(4-methylphenyl)ethyl]piperidine-1-carboxylate
CID 143382792
(2S)-2-(4-methylphenyl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]acetic acid
CID 169028130

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[1-(4-methylphenyl)-2-(3-oxocyclohexen-1-yl)ethyl]-5-oxo-2H-pyrrole-1-carboxylate?
The IUPAC name of tert-butyl 2-[1-(4-methylphenyl)-2-(3-oxocyclohexen-1-yl)ethyl]-5-oxo-2H-pyrrole-1-carboxylate (CID 122207739) is tert-butyl 2-[1-(4-methylphenyl)-2-(3-oxocyclohexen-1-yl)ethyl]-5-oxo-2H-pyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[1-(4-methylphenyl)-2-(3-oxocyclohexen-1-yl)ethyl]-5-oxo-2H-pyrrole-1-carboxylate?
The canonical SMILES for tert-butyl 2-[1-(4-methylphenyl)-2-(3-oxocyclohexen-1-yl)ethyl]-5-oxo-2H-pyrrole-1-carboxylate is Cc1ccc(C(CC2=CC(=O)CCC2)C2C=CC(=O)N2C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 2-[1-(4-methylphenyl)-2-(3-oxocyclohexen-1-yl)ethyl]-5-oxo-2H-pyrrole-1-carboxylate?
The InChIKey is KWHQXWVGCKWMAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29NO4/c1-16-8-10-18(11-9-16)20(15-17-6-5-7-19(26)14-17)21-12-13-22(27)25(21)23(28)29-24(2,3)4/h8-14,20-21H,5-7,15H2,1-4H3.
What are the key properties of tert-butyl 2-[1-(4-methylphenyl)-2-(3-oxocyclohexen-1-yl)ethyl]-5-oxo-2H-pyrrole-1-carboxylate?
tert-butyl 2-[1-(4-methylphenyl)-2-(3-oxocyclohexen-1-yl)ethyl]-5-oxo-2H-pyrrole-1-carboxylate has a molecular weight of 395.50 g/mol, XLogP of 4.85, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[1-(4-methylphenyl)-2-(3-oxocyclohexen-1-yl)ethyl]-5-oxo-2H-pyrrole-1-carboxylate is sourced from PubChem (CID 122207739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).