tert-butyl 5-oxo-2-pent-4-enyl-2H-pyrrole-1-carboxylate

C14H21NO3 — CID 12034472

IUPACtert-butyl 5-oxo-2-pent-4-enyl-2H-pyrrole-1-carboxylate
SMILESC=CCCCC1C=CC(=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C14H21NO3/c1-5-6-7-8-11-9-10-12(16)15(11)13(17)18-14(2,3)4/h5,9-11H,1,6-8H2,2-4H3
InChIKeyFSWIIFHCRPJMTP-UHFFFAOYSA-N
MW251.33 g/mol
LogP3.04
Rot. Bonds4

About tert-butyl 5-oxo-2-pent-4-enyl-2H-pyrrole-1-carboxylate

tert-butyl 5-oxo-2-pent-4-enyl-2H-pyrrole-1-carboxylate (PubChem CID 12034472) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is tert-butyl 5-oxo-2-pent-4-enyl-2H-pyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-oxo-2-pent-4-enyl-2H-pyrrole-1-carboxylate
PubChem CID12034472
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Nametert-butyl 5-oxo-2-pent-4-enyl-2H-pyrrole-1-carboxylate
SMILESC=CCCCC1C=CC(=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C14H21NO3/c1-5-6-7-8-11-9-10-12(16)15(11)13(17)18-14(2,3)4/h5,9-11H,1,6-8H2,2-4H3
InChIKeyFSWIIFHCRPJMTP-UHFFFAOYSA-N
XLogP3.04
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-but-3-enyl-5-oxo-2H-pyrrole-1-carboxylate
CID 12034471
tert-butyl 2-buta-2,3-dienyl-5-oxo-2H-pyrrole-1-carboxylate
CID 53483909
tert-butyl (2S)-2-(methoxymethyl)-5-oxo-2H-pyrrole-1-carboxylate
CID 10036680
tert-butyl (2S,3R)-2-ethenyl-3-hex-5-enyl-4-oxoazetidine-1-carboxylate
CID 162413135
tert-butyl (2S)-2-but-3-enyl-4-oxoazetidine-1-carboxylate
CID 95898037
tert-butyl 4-oxo-3-pent-4-enylpiperidine-1-carboxylate
CID 114451440
tert-butyl (2S)-2-[(1R)-1-hydroxyethyl]-5-oxo-2H-pyrrole-1-carboxylate
CID 130866312
1-O-tert-butyl 2-O-methyl (2S)-4,4-bis(but-3-enyl)-5-oxopyrrolidine-1,2-dicarboxylate
CID 11291081
tert-butyl 2-[hydroxy(diphenyl)methyl]-5-oxo-2H-pyrrole-1-carboxylate
CID 139246468
ditert-butyl 7-hex-5-enyl-1,4,7-triazonan-7-ium-1,4-dicarboxylate
CID 140674867
ditert-butyl (2S,3R)-3-ethenyl-4-oxoazetidine-1,2-dicarboxylate
CID 12972866
3-O-tert-butyl 7-O-prop-2-enyl 9-oxo-3,7-diazabicyclo[3.3.1]nonane-3,7-dicarboxylate
CID 23569422

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-oxo-2-pent-4-enyl-2H-pyrrole-1-carboxylate?
The IUPAC name of tert-butyl 5-oxo-2-pent-4-enyl-2H-pyrrole-1-carboxylate (CID 12034472) is tert-butyl 5-oxo-2-pent-4-enyl-2H-pyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-oxo-2-pent-4-enyl-2H-pyrrole-1-carboxylate?
The canonical SMILES for tert-butyl 5-oxo-2-pent-4-enyl-2H-pyrrole-1-carboxylate is C=CCCCC1C=CC(=O)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 5-oxo-2-pent-4-enyl-2H-pyrrole-1-carboxylate?
The InChIKey is FSWIIFHCRPJMTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-5-6-7-8-11-9-10-12(16)15(11)13(17)18-14(2,3)4/h5,9-11H,1,6-8H2,2-4H3.
What are the key properties of tert-butyl 5-oxo-2-pent-4-enyl-2H-pyrrole-1-carboxylate?
tert-butyl 5-oxo-2-pent-4-enyl-2H-pyrrole-1-carboxylate has a molecular weight of 251.33 g/mol, XLogP of 3.04, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-oxo-2-pent-4-enyl-2H-pyrrole-1-carboxylate is sourced from PubChem (CID 12034472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).