tert-butyl (3Z)-3-[(Z)-but-2-enylidene]-4-ethyl-2-methylidenepyrrole-1-carboxylate

C16H23NO2 — CID 88964688

IUPACtert-butyl (3Z)-3-[(Z)-but-2-enylidene]-4-ethyl-2-methylidenepyrrole-1-carboxylate
SMILESC=c1/c(=C\C=C/C)c(CC)cn1C(=O)OC(C)(C)C
InChIInChI=1S/C16H23NO2/c1-7-9-10-14-12(3)17(11-13(14)8-2)15(18)19-16(4,5)6/h7,9-11H,3,8H2,1-2,4-6H3/b9-7-,14-10+
InChIKeyUEYRPJIKFSNMDT-TUZZZSKRSA-N
MW261.37 g/mol
LogP2.60
Rot. Bonds2

About tert-butyl (3Z)-3-[(Z)-but-2-enylidene]-4-ethyl-2-methylidenepyrrole-1-carboxylate

tert-butyl (3Z)-3-[(Z)-but-2-enylidene]-4-ethyl-2-methylidenepyrrole-1-carboxylate (PubChem CID 88964688) has the molecular formula C16H23NO2 and a molecular weight of 261.37 g/mol. Its IUPAC name is tert-butyl (3Z)-3-[(Z)-but-2-enylidene]-4-ethyl-2-methylidenepyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3Z)-3-[(Z)-but-2-enylidene]-4-ethyl-2-methylidenepyrrole-1-carboxylate
PubChem CID88964688
Molecular FormulaC16H23NO2
Molecular Weight261.37 g/mol
Exact Mass261.17
IUPAC Nametert-butyl (3Z)-3-[(Z)-but-2-enylidene]-4-ethyl-2-methylidenepyrrole-1-carboxylate
SMILESC=c1/c(=C\C=C/C)c(CC)cn1C(=O)OC(C)(C)C
InChIInChI=1S/C16H23NO2/c1-7-9-10-14-12(3)17(11-13(14)8-2)15(18)19-16(4,5)6/h7,9-11H,3,8H2,1-2,4-6H3/b9-7-,14-10+
InChIKeyUEYRPJIKFSNMDT-TUZZZSKRSA-N
XLogP2.60
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3Z)-3-[(Z)-but-2-enylidene]-4-ethyl-2-methylidenepyrrole-1-carboxylate?
The IUPAC name of tert-butyl (3Z)-3-[(Z)-but-2-enylidene]-4-ethyl-2-methylidenepyrrole-1-carboxylate (CID 88964688) is tert-butyl (3Z)-3-[(Z)-but-2-enylidene]-4-ethyl-2-methylidenepyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl (3Z)-3-[(Z)-but-2-enylidene]-4-ethyl-2-methylidenepyrrole-1-carboxylate?
The canonical SMILES for tert-butyl (3Z)-3-[(Z)-but-2-enylidene]-4-ethyl-2-methylidenepyrrole-1-carboxylate is C=c1/c(=C\C=C/C)c(CC)cn1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (3Z)-3-[(Z)-but-2-enylidene]-4-ethyl-2-methylidenepyrrole-1-carboxylate?
The InChIKey is UEYRPJIKFSNMDT-TUZZZSKRSA-N. The full InChI is InChI=1S/C16H23NO2/c1-7-9-10-14-12(3)17(11-13(14)8-2)15(18)19-16(4,5)6/h7,9-11H,3,8H2,1-2,4-6H3/b9-7-,14-10+.
What are the key properties of tert-butyl (3Z)-3-[(Z)-but-2-enylidene]-4-ethyl-2-methylidenepyrrole-1-carboxylate?
tert-butyl (3Z)-3-[(Z)-but-2-enylidene]-4-ethyl-2-methylidenepyrrole-1-carboxylate has a molecular weight of 261.37 g/mol, XLogP of 2.60, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3Z)-3-[(Z)-but-2-enylidene]-4-ethyl-2-methylidenepyrrole-1-carboxylate is sourced from PubChem (CID 88964688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).