tert-butyl 2-[(E)-1-hydroxy-2-methyl-3-oxo-5-phenylpent-4-enyl]pyrrole-1-carboxylate

C21H25NO4 — CID 102510563

IUPACtert-butyl 2-[(E)-1-hydroxy-2-methyl-3-oxo-5-phenylpent-4-enyl]pyrrole-1-carboxylate
SMILESCC(C(=O)/C=C/c1ccccc1)C(O)c1cccn1C(=O)OC(C)(C)C
InChIInChI=1S/C21H25NO4/c1-15(18(23)13-12-16-9-6-5-7-10-16)19(24)17-11-8-14-22(17)20(25)26-21(2,3)4/h5-15,19,24H,1-4H3/b13-12+
InChIKeyLHYOEJQWGYAEBP-OUKQBFOZSA-N
MW355.43 g/mol
LogP4.22
Rot. Bonds5

About tert-butyl 2-[(E)-1-hydroxy-2-methyl-3-oxo-5-phenylpent-4-enyl]pyrrole-1-carboxylate

tert-butyl 2-[(E)-1-hydroxy-2-methyl-3-oxo-5-phenylpent-4-enyl]pyrrole-1-carboxylate (PubChem CID 102510563) has the molecular formula C21H25NO4 and a molecular weight of 355.43 g/mol. Its IUPAC name is tert-butyl 2-[(E)-1-hydroxy-2-methyl-3-oxo-5-phenylpent-4-enyl]pyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(E)-1-hydroxy-2-methyl-3-oxo-5-phenylpent-4-enyl]pyrrole-1-carboxylate
PubChem CID102510563
Molecular FormulaC21H25NO4
Molecular Weight355.43 g/mol
Exact Mass355.18
IUPAC Nametert-butyl 2-[(E)-1-hydroxy-2-methyl-3-oxo-5-phenylpent-4-enyl]pyrrole-1-carboxylate
SMILESCC(C(=O)/C=C/c1ccccc1)C(O)c1cccn1C(=O)OC(C)(C)C
InChIInChI=1S/C21H25NO4/c1-15(18(23)13-12-16-9-6-5-7-10-16)19(24)17-11-8-14-22(17)20(25)26-21(2,3)4/h5-15,19,24H,1-4H3/b13-12+
InChIKeyLHYOEJQWGYAEBP-OUKQBFOZSA-N
XLogP4.22
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.43
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-(1,2-dihydroxy-3-methoxy-3-oxopropyl)pyrrole-1-carboxylate
CID 171865401
tert-butyl 2-(1-hydroxy-2-trimethylsilylethyl)pyrrole-1-carboxylate
CID 53242898
tert-butyl (2E,4E)-3-methyl-5-phenylpenta-2,4-dienoate
CID 134982649
tert-butyl 2-[(E)-2-[2-[(E)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]ethenyl]phenyl]ethenyl]pyrrole-1-carboxylate
CID 102376749
tert-butyl 2-benzoylpyrrole-1-carboxylate
CID 12679450
tert-butyl N-(3-phenylprop-2-enoyl)carbamate
CID 123902044
(E)-4-fluoro-1-phenylpent-1-en-3-one
CID 164677372
(E,4R,5S)-5-cyclohexyl-5-hydroxy-4-methyl-1-phenylpent-1-en-3-one
CID 11459971
tert-butyl 3-hydroxy-2-methyl-3-phenylpropanoate
CID 571985
tert-butyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]sulfanylpyrrole-1-carboxylate
CID 10499010
tert-butyl 2-[1-(1-benzofuran-2-yl)-3-methylbutyl]pyrrole-1-carboxylate
CID 71740402
tert-butyl 4-iodo-2-[(E)-2-phenylethenyl]pyrrole-1-carboxylate
CID 135002568

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(E)-1-hydroxy-2-methyl-3-oxo-5-phenylpent-4-enyl]pyrrole-1-carboxylate?
The IUPAC name of tert-butyl 2-[(E)-1-hydroxy-2-methyl-3-oxo-5-phenylpent-4-enyl]pyrrole-1-carboxylate (CID 102510563) is tert-butyl 2-[(E)-1-hydroxy-2-methyl-3-oxo-5-phenylpent-4-enyl]pyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[(E)-1-hydroxy-2-methyl-3-oxo-5-phenylpent-4-enyl]pyrrole-1-carboxylate?
The canonical SMILES for tert-butyl 2-[(E)-1-hydroxy-2-methyl-3-oxo-5-phenylpent-4-enyl]pyrrole-1-carboxylate is CC(C(=O)/C=C/c1ccccc1)C(O)c1cccn1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[(E)-1-hydroxy-2-methyl-3-oxo-5-phenylpent-4-enyl]pyrrole-1-carboxylate?
The InChIKey is LHYOEJQWGYAEBP-OUKQBFOZSA-N. The full InChI is InChI=1S/C21H25NO4/c1-15(18(23)13-12-16-9-6-5-7-10-16)19(24)17-11-8-14-22(17)20(25)26-21(2,3)4/h5-15,19,24H,1-4H3/b13-12+.
What are the key properties of tert-butyl 2-[(E)-1-hydroxy-2-methyl-3-oxo-5-phenylpent-4-enyl]pyrrole-1-carboxylate?
tert-butyl 2-[(E)-1-hydroxy-2-methyl-3-oxo-5-phenylpent-4-enyl]pyrrole-1-carboxylate has a molecular weight of 355.43 g/mol, XLogP of 4.22, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(E)-1-hydroxy-2-methyl-3-oxo-5-phenylpent-4-enyl]pyrrole-1-carboxylate is sourced from PubChem (CID 102510563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).