methyl 1-tert-butyl-2,5-dioxo-4-phenylpyrrole-3-carboxylate

C16H17NO4 — CID 132534425

IUPACmethyl 1-tert-butyl-2,5-dioxo-4-phenylpyrrole-3-carboxylate
SMILESCOC(=O)C1=C(c2ccccc2)C(=O)N(C(C)(C)C)C1=O
InChIInChI=1S/C16H17NO4/c1-16(2,3)17-13(18)11(10-8-6-5-7-9-10)12(14(17)19)15(20)21-4/h5-9H,1-4H3
InChIKeyMUHIKKJPPJNCAH-UHFFFAOYSA-N
MW287.31 g/mol
LogP1.78
Rot. Bonds2

About methyl 1-tert-butyl-2,5-dioxo-4-phenylpyrrole-3-carboxylate

methyl 1-tert-butyl-2,5-dioxo-4-phenylpyrrole-3-carboxylate (PubChem CID 132534425) has the molecular formula C16H17NO4 and a molecular weight of 287.31 g/mol. Its IUPAC name is methyl 1-tert-butyl-2,5-dioxo-4-phenylpyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-tert-butyl-2,5-dioxo-4-phenylpyrrole-3-carboxylate
PubChem CID132534425
Molecular FormulaC16H17NO4
Molecular Weight287.31 g/mol
Exact Mass287.12
IUPAC Namemethyl 1-tert-butyl-2,5-dioxo-4-phenylpyrrole-3-carboxylate
SMILESCOC(=O)C1=C(c2ccccc2)C(=O)N(C(C)(C)C)C1=O
InChIInChI=1S/C16H17NO4/c1-16(2,3)17-13(18)11(10-8-6-5-7-9-10)12(14(17)19)15(20)21-4/h5-9H,1-4H3
InChIKeyMUHIKKJPPJNCAH-UHFFFAOYSA-N
XLogP1.78
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.31
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

dimethyl (e)-2-[(N-benzoyl-N-t-butylamino)carbonyl]-2-butenedioate
CID 102187379
dipropan-2-yl (E)-2-[benzoyl(tert-butyl)carbamoyl]but-2-enedioate
CID 102187381
ditert-butyl (E)-2-[benzoyl(tert-butyl)carbamoyl]but-2-enedioate
CID 102187383
dimethyl (e)-2-[(N-benzoyl-N-cyclohexylamino)carbonyl]-2-butenedioate
CID 25017430
diethyl (e)-2-[(N-benzoyl-N-t-butylamino)carbonyl]-2-butenedioate
CID 102187380
Ethyl 1-acetyl-2-oxo-4-phenyl-3-pyrroline-3-carboxylate
CID 129871860
methyl (2S)-1-benzoyl-2-(2-methylpropyl)-5-oxo-2H-pyrrole-4-carboxylate
CID 138984959
Ethyl 1-tert-butyl-4-(4-fluorophenyl)-2,5-dioxopyrrole-3-carboxylate
CID 132534429
Ethyl 1-tert-butyl-2,5-dioxo-4-[4-(trifluoromethyl)phenyl]pyrrole-3-carboxylate
CID 132534432
Methyl 2-[(2,5-dioxo-3,4-diphenylpyrrol-1-yl)methyl]-3-oxobutanoate
CID 21982214
Ethyl 2-[(2,5-dioxo-3-phenylpyrrol-1-yl)methyl]-3-oxobutanoate
CID 21982227
Methyl 2-[(2,5-dioxo-3-phenylpyrrol-1-yl)methyl]-3-oxobutanoate
CID 21982230

Frequently Asked Questions

What is the IUPAC name of methyl 1-tert-butyl-2,5-dioxo-4-phenylpyrrole-3-carboxylate?
The IUPAC name of methyl 1-tert-butyl-2,5-dioxo-4-phenylpyrrole-3-carboxylate (CID 132534425) is methyl 1-tert-butyl-2,5-dioxo-4-phenylpyrrole-3-carboxylate.
What is the SMILES notation for methyl 1-tert-butyl-2,5-dioxo-4-phenylpyrrole-3-carboxylate?
The canonical SMILES for methyl 1-tert-butyl-2,5-dioxo-4-phenylpyrrole-3-carboxylate is COC(=O)C1=C(c2ccccc2)C(=O)N(C(C)(C)C)C1=O.
What is the InChIKey of methyl 1-tert-butyl-2,5-dioxo-4-phenylpyrrole-3-carboxylate?
The InChIKey is MUHIKKJPPJNCAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO4/c1-16(2,3)17-13(18)11(10-8-6-5-7-9-10)12(14(17)19)15(20)21-4/h5-9H,1-4H3.
What are the key properties of methyl 1-tert-butyl-2,5-dioxo-4-phenylpyrrole-3-carboxylate?
methyl 1-tert-butyl-2,5-dioxo-4-phenylpyrrole-3-carboxylate has a molecular weight of 287.31 g/mol, XLogP of 1.78, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-tert-butyl-2,5-dioxo-4-phenylpyrrole-3-carboxylate is sourced from PubChem (CID 132534425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).