tert-butyl 2-buta-2,3-dienyl-5-oxo-2H-pyrrole-1-carboxylate

C13H17NO3 — CID 53483909

IUPACtert-butyl 2-buta-2,3-dienyl-5-oxo-2H-pyrrole-1-carboxylate
SMILESC=C=CCC1C=CC(=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C13H17NO3/c1-5-6-7-10-8-9-11(15)14(10)12(16)17-13(2,3)4/h6,8-10H,1,7H2,2-4H3
InChIKeyBACZSUKAZYMKQB-UHFFFAOYSA-N
MW235.28 g/mol
LogP2.42
Rot. Bonds2

About tert-butyl 2-buta-2,3-dienyl-5-oxo-2H-pyrrole-1-carboxylate

tert-butyl 2-buta-2,3-dienyl-5-oxo-2H-pyrrole-1-carboxylate (PubChem CID 53483909) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is tert-butyl 2-buta-2,3-dienyl-5-oxo-2H-pyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-buta-2,3-dienyl-5-oxo-2H-pyrrole-1-carboxylate
PubChem CID53483909
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Nametert-butyl 2-buta-2,3-dienyl-5-oxo-2H-pyrrole-1-carboxylate
SMILESC=C=CCC1C=CC(=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C13H17NO3/c1-5-6-7-10-8-9-11(15)14(10)12(16)17-13(2,3)4/h6,8-10H,1,7H2,2-4H3
InChIKeyBACZSUKAZYMKQB-UHFFFAOYSA-N
XLogP2.42
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 2-but-3-enyl-5-oxo-2H-pyrrole-1-carboxylate
CID 12034471
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CID 10036680
tert-butyl 5-oxo-2-pent-4-enyl-2H-pyrrole-1-carboxylate
CID 12034472
tert-butyl (2S)-2-[(1R)-1-hydroxyethyl]-5-oxo-2H-pyrrole-1-carboxylate
CID 130866312
tert-butyl 2-[hydroxy(diphenyl)methyl]-5-oxo-2H-pyrrole-1-carboxylate
CID 139246468
2-O-benzyl 1-O-tert-butyl (2S)-5-oxo-2H-pyrrole-1,2-dicarboxylate
CID 126970546
dimethyl 2-[(S)-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxo-2H-pyrrol-2-yl]-phenylmethyl]propanedioate
CID 102450873
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tert-butyl (2S)-2-[(S)-hydroxy(naphthalen-2-yl)methyl]-5-oxo-2H-pyrrole-1-carboxylate
CID 102297484
tert-butyl 2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-1-phenylethyl]-5-oxo-2H-pyrrole-1-carboxylate
CID 102519191
tert-butyl (2S)-4-hydroxy-2-(2-methylpropyl)-6-oxo-2,3-dihydropyridine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-buta-2,3-dienyl-5-oxo-2H-pyrrole-1-carboxylate?
The IUPAC name of tert-butyl 2-buta-2,3-dienyl-5-oxo-2H-pyrrole-1-carboxylate (CID 53483909) is tert-butyl 2-buta-2,3-dienyl-5-oxo-2H-pyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-buta-2,3-dienyl-5-oxo-2H-pyrrole-1-carboxylate?
The canonical SMILES for tert-butyl 2-buta-2,3-dienyl-5-oxo-2H-pyrrole-1-carboxylate is C=C=CCC1C=CC(=O)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-buta-2,3-dienyl-5-oxo-2H-pyrrole-1-carboxylate?
The InChIKey is BACZSUKAZYMKQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c1-5-6-7-10-8-9-11(15)14(10)12(16)17-13(2,3)4/h6,8-10H,1,7H2,2-4H3.
What are the key properties of tert-butyl 2-buta-2,3-dienyl-5-oxo-2H-pyrrole-1-carboxylate?
tert-butyl 2-buta-2,3-dienyl-5-oxo-2H-pyrrole-1-carboxylate has a molecular weight of 235.28 g/mol, XLogP of 2.42, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-buta-2,3-dienyl-5-oxo-2H-pyrrole-1-carboxylate is sourced from PubChem (CID 53483909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).