tert-butyl (3E)-3-[(4Z)-6-methylhepta-4,6-dien-3-ylidene]-2-oxopyrrolidine-1-carboxylate

C17H25NO3 — CID 123809338

IUPACtert-butyl (3E)-3-[(4Z)-6-methylhepta-4,6-dien-3-ylidene]-2-oxopyrrolidine-1-carboxylate
SMILESC=C(C)/C=C\C(CC)=C1/CCN(C(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C17H25NO3/c1-7-13(9-8-12(2)3)14-10-11-18(15(14)19)16(20)21-17(4,5)6/h8-9H,2,7,10-11H2,1,3-6H3/b9-8-,14-13+
InChIKeyLTDBBMQUVCMLRZ-NRSBDZSJSA-N
MW291.39 g/mol
LogP3.99
Rot. Bonds3

About tert-butyl (3E)-3-[(4Z)-6-methylhepta-4,6-dien-3-ylidene]-2-oxopyrrolidine-1-carboxylate

tert-butyl (3E)-3-[(4Z)-6-methylhepta-4,6-dien-3-ylidene]-2-oxopyrrolidine-1-carboxylate (PubChem CID 123809338) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is tert-butyl (3E)-3-[(4Z)-6-methylhepta-4,6-dien-3-ylidene]-2-oxopyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3E)-3-[(4Z)-6-methylhepta-4,6-dien-3-ylidene]-2-oxopyrrolidine-1-carboxylate
PubChem CID123809338
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Nametert-butyl (3E)-3-[(4Z)-6-methylhepta-4,6-dien-3-ylidene]-2-oxopyrrolidine-1-carboxylate
SMILESC=C(C)/C=C\C(CC)=C1/CCN(C(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C17H25NO3/c1-7-13(9-8-12(2)3)14-10-11-18(15(14)19)16(20)21-17(4,5)6/h8-9H,2,7,10-11H2,1,3-6H3/b9-8-,14-13+
InChIKeyLTDBBMQUVCMLRZ-NRSBDZSJSA-N
XLogP3.99
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3E)-3-[(4Z)-6-methylhepta-4,6-dien-3-ylidene]-2-oxopyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3E)-3-[(4Z)-6-methylhepta-4,6-dien-3-ylidene]-2-oxopyrrolidine-1-carboxylate (CID 123809338) is tert-butyl (3E)-3-[(4Z)-6-methylhepta-4,6-dien-3-ylidene]-2-oxopyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3E)-3-[(4Z)-6-methylhepta-4,6-dien-3-ylidene]-2-oxopyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3E)-3-[(4Z)-6-methylhepta-4,6-dien-3-ylidene]-2-oxopyrrolidine-1-carboxylate is C=C(C)/C=C\C(CC)=C1/CCN(C(=O)OC(C)(C)C)C1=O.
What is the InChIKey of tert-butyl (3E)-3-[(4Z)-6-methylhepta-4,6-dien-3-ylidene]-2-oxopyrrolidine-1-carboxylate?
The InChIKey is LTDBBMQUVCMLRZ-NRSBDZSJSA-N. The full InChI is InChI=1S/C17H25NO3/c1-7-13(9-8-12(2)3)14-10-11-18(15(14)19)16(20)21-17(4,5)6/h8-9H,2,7,10-11H2,1,3-6H3/b9-8-,14-13+.
What are the key properties of tert-butyl (3E)-3-[(4Z)-6-methylhepta-4,6-dien-3-ylidene]-2-oxopyrrolidine-1-carboxylate?
tert-butyl (3E)-3-[(4Z)-6-methylhepta-4,6-dien-3-ylidene]-2-oxopyrrolidine-1-carboxylate has a molecular weight of 291.39 g/mol, XLogP of 3.99, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3E)-3-[(4Z)-6-methylhepta-4,6-dien-3-ylidene]-2-oxopyrrolidine-1-carboxylate is sourced from PubChem (CID 123809338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).