tert-butyl (3E)-3,5-bis(furan-3-ylmethylidene)-4-oxopiperidine-1-carboxylate

C20H21NO5 — CID 155564477

IUPACtert-butyl (3E)-3,5-bis(furan-3-ylmethylidene)-4-oxopiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(=Cc2ccoc2)C(=O)/C(=C/c2ccoc2)C1
InChIInChI=1S/C20H21NO5/c1-20(2,3)26-19(23)21-10-16(8-14-4-6-24-12-14)18(22)17(11-21)9-15-5-7-25-13-15/h4-9,12-13H,10-11H2,1-3H3/b16-8+,17-9?
InChIKeyNORLJDKDMFTHLF-BNHMHCSBSA-N
MW355.39 g/mol
LogP4.16
Rot. Bonds2

About tert-butyl (3E)-3,5-bis(furan-3-ylmethylidene)-4-oxopiperidine-1-carboxylate

tert-butyl (3E)-3,5-bis(furan-3-ylmethylidene)-4-oxopiperidine-1-carboxylate (PubChem CID 155564477) has the molecular formula C20H21NO5 and a molecular weight of 355.39 g/mol. Its IUPAC name is tert-butyl (3E)-3,5-bis(furan-3-ylmethylidene)-4-oxopiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3E)-3,5-bis(furan-3-ylmethylidene)-4-oxopiperidine-1-carboxylate
PubChem CID155564477
Molecular FormulaC20H21NO5
Molecular Weight355.39 g/mol
Exact Mass355.14
IUPAC Nametert-butyl (3E)-3,5-bis(furan-3-ylmethylidene)-4-oxopiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(=Cc2ccoc2)C(=O)/C(=C/c2ccoc2)C1
InChIInChI=1S/C20H21NO5/c1-20(2,3)26-19(23)21-10-16(8-14-4-6-24-12-14)18(22)17(11-21)9-15-5-7-25-13-15/h4-9,12-13H,10-11H2,1-3H3/b16-8+,17-9?
InChIKeyNORLJDKDMFTHLF-BNHMHCSBSA-N
XLogP4.16
TPSA72.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze tert-butyl (3E)-3,5-bis(furan-3-ylmethylidene)-4-oxopiperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl (3E,5E)-3,5-bis(furan-3-ylmethylidene)-4-oxopiperidine-1-carboxylate
CID 162394976
tert-butyl (3E,5E)-3,5-bis[(4-methylphenyl)methylidene]-4-oxopiperidine-1-carboxylate
CID 162394825
tert-butyl (3E,5E)-3,5-bis[(2,6-dimethylphenyl)methylidene]-4-oxopiperidine-1-carboxylate
CID 162395339
tert-butyl 7-oxo-4,6-dihydrofuro[3,4-c]pyridine-5-carboxylate
CID 69346526
tert-butyl 3,5-dioxopiperidine-1-carboxylate;hydrochloride
CID 170354095
tert-butyl 3-(aminomethyl)-4-(furan-3-yl)pyrrolidine-1-carboxylate
CID 76520777
tert-butyl 3-methylideneazetidine-1-carboxylate
CID 55269097
tert-butyl 4-[(furan-3-carbonylamino)carbamoyl]piperidine-1-carboxylate
CID 49042732
tert-butyl 3-(1-phenylethylidene)azetidine-1-carboxylate
CID 156785803
tert-butyl 3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylidene]azetidine-1-carboxylate
CID 164578951
tert-butyl 4-[(2S)-2-(furan-3-carbonylamino)propanoyl]piperazine-1-carboxylate
CID 51963673
tert-butyl 4-(furan-3-yl)-3-hydroxypiperidine-1-carboxylate
CID 59674744

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3E)-3,5-bis(furan-3-ylmethylidene)-4-oxopiperidine-1-carboxylate?
The IUPAC name of tert-butyl (3E)-3,5-bis(furan-3-ylmethylidene)-4-oxopiperidine-1-carboxylate (CID 155564477) is tert-butyl (3E)-3,5-bis(furan-3-ylmethylidene)-4-oxopiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3E)-3,5-bis(furan-3-ylmethylidene)-4-oxopiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3E)-3,5-bis(furan-3-ylmethylidene)-4-oxopiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(=Cc2ccoc2)C(=O)/C(=C/c2ccoc2)C1.
What is the InChIKey of tert-butyl (3E)-3,5-bis(furan-3-ylmethylidene)-4-oxopiperidine-1-carboxylate?
The InChIKey is NORLJDKDMFTHLF-BNHMHCSBSA-N. The full InChI is InChI=1S/C20H21NO5/c1-20(2,3)26-19(23)21-10-16(8-14-4-6-24-12-14)18(22)17(11-21)9-15-5-7-25-13-15/h4-9,12-13H,10-11H2,1-3H3/b16-8+,17-9?.
What are the key properties of tert-butyl (3E)-3,5-bis(furan-3-ylmethylidene)-4-oxopiperidine-1-carboxylate?
tert-butyl (3E)-3,5-bis(furan-3-ylmethylidene)-4-oxopiperidine-1-carboxylate has a molecular weight of 355.39 g/mol, XLogP of 4.16, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3E)-3,5-bis(furan-3-ylmethylidene)-4-oxopiperidine-1-carboxylate is sourced from PubChem (CID 155564477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).