tert-butyl 2-[(E)-3-butoxy-3-oxoprop-1-enyl]pyrrole-1-carboxylate

C16H23NO4 — CID 101399268

IUPACtert-butyl 2-[(E)-3-butoxy-3-oxoprop-1-enyl]pyrrole-1-carboxylate
SMILESCCCCOC(=O)/C=C/c1cccn1C(=O)OC(C)(C)C
InChIInChI=1S/C16H23NO4/c1-5-6-12-20-14(18)10-9-13-8-7-11-17(13)15(19)21-16(2,3)4/h7-11H,5-6,12H2,1-4H3/b10-9+
InChIKeyGSKHHTVUABNYQL-MDZDMXLPSA-N
MW293.36 g/mol
LogP3.63
Rot. Bonds5

About tert-butyl 2-[(E)-3-butoxy-3-oxoprop-1-enyl]pyrrole-1-carboxylate

tert-butyl 2-[(E)-3-butoxy-3-oxoprop-1-enyl]pyrrole-1-carboxylate (PubChem CID 101399268) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is tert-butyl 2-[(E)-3-butoxy-3-oxoprop-1-enyl]pyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(E)-3-butoxy-3-oxoprop-1-enyl]pyrrole-1-carboxylate
PubChem CID101399268
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Nametert-butyl 2-[(E)-3-butoxy-3-oxoprop-1-enyl]pyrrole-1-carboxylate
SMILESCCCCOC(=O)/C=C/c1cccn1C(=O)OC(C)(C)C
InChIInChI=1S/C16H23NO4/c1-5-6-12-20-14(18)10-9-13-8-7-11-17(13)15(19)21-16(2,3)4/h7-11H,5-6,12H2,1-4H3/b10-9+
InChIKeyGSKHHTVUABNYQL-MDZDMXLPSA-N
XLogP3.63
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(E)-3-butoxy-3-oxoprop-1-enyl]pyrrole-1-carboxylate?
The IUPAC name of tert-butyl 2-[(E)-3-butoxy-3-oxoprop-1-enyl]pyrrole-1-carboxylate (CID 101399268) is tert-butyl 2-[(E)-3-butoxy-3-oxoprop-1-enyl]pyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[(E)-3-butoxy-3-oxoprop-1-enyl]pyrrole-1-carboxylate?
The canonical SMILES for tert-butyl 2-[(E)-3-butoxy-3-oxoprop-1-enyl]pyrrole-1-carboxylate is CCCCOC(=O)/C=C/c1cccn1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[(E)-3-butoxy-3-oxoprop-1-enyl]pyrrole-1-carboxylate?
The InChIKey is GSKHHTVUABNYQL-MDZDMXLPSA-N. The full InChI is InChI=1S/C16H23NO4/c1-5-6-12-20-14(18)10-9-13-8-7-11-17(13)15(19)21-16(2,3)4/h7-11H,5-6,12H2,1-4H3/b10-9+.
What are the key properties of tert-butyl 2-[(E)-3-butoxy-3-oxoprop-1-enyl]pyrrole-1-carboxylate?
tert-butyl 2-[(E)-3-butoxy-3-oxoprop-1-enyl]pyrrole-1-carboxylate has a molecular weight of 293.36 g/mol, XLogP of 3.63, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(E)-3-butoxy-3-oxoprop-1-enyl]pyrrole-1-carboxylate is sourced from PubChem (CID 101399268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).