tert-butyl 4-cyano-4-[4-[(E)-4-ethoxy-3,4-dioxobut-1-enyl]phenyl]piperidine-1-carboxylate

C23H28N2O5 — CID 126742922

IUPACtert-butyl 4-cyano-4-[4-[(E)-4-ethoxy-3,4-dioxobut-1-enyl]phenyl]piperidine-1-carboxylate
SMILESCCOC(=O)C(=O)/C=C/c1ccc(C2(C#N)CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C23H28N2O5/c1-5-29-20(27)19(26)11-8-17-6-9-18(10-7-17)23(16-24)12-14-25(15-13-23)21(28)30-22(2,3)4/h6-11H,5,12-15H2,1-4H3/b11-8+
InChIKeyMRSUBOMCTYQAGN-DHZHZOJOSA-N
MW412.49 g/mol
LogP3.62
Rot. Bonds5

About tert-butyl 4-cyano-4-[4-[(E)-4-ethoxy-3,4-dioxobut-1-enyl]phenyl]piperidine-1-carboxylate

tert-butyl 4-cyano-4-[4-[(E)-4-ethoxy-3,4-dioxobut-1-enyl]phenyl]piperidine-1-carboxylate (PubChem CID 126742922) has the molecular formula C23H28N2O5 and a molecular weight of 412.49 g/mol. Its IUPAC name is tert-butyl 4-cyano-4-[4-[(E)-4-ethoxy-3,4-dioxobut-1-enyl]phenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-cyano-4-[4-[(E)-4-ethoxy-3,4-dioxobut-1-enyl]phenyl]piperidine-1-carboxylate
PubChem CID126742922
Molecular FormulaC23H28N2O5
Molecular Weight412.49 g/mol
Exact Mass412.20
IUPAC Nametert-butyl 4-cyano-4-[4-[(E)-4-ethoxy-3,4-dioxobut-1-enyl]phenyl]piperidine-1-carboxylate
SMILESCCOC(=O)C(=O)/C=C/c1ccc(C2(C#N)CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C23H28N2O5/c1-5-29-20(27)19(26)11-8-17-6-9-18(10-7-17)23(16-24)12-14-25(15-13-23)21(28)30-22(2,3)4/h6-11H,5,12-15H2,1-4H3/b11-8+
InChIKeyMRSUBOMCTYQAGN-DHZHZOJOSA-N
XLogP3.62
TPSA96.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl 4-cyano-4-[4-[(E)-4-ethoxy-3,4-dioxobut-1-enyl]phenyl]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-cyano-4-[4-(hydroxymethyl)phenyl]piperidine-1-carboxylate;ethane
CID 144802299
tert-butyl 4-cyano-4-(3,5-difluorophenyl)piperidine-1-carboxylate
CID 156587453
tert-butyl 3-cyano-3-pyridin-4-ylpyrrolidine-1-carboxylate
CID 22236898
tert-butyl 4-cyano-4-pyridin-2-ylpiperidine-1-carboxylate
CID 53439111
tert-butyl N,N-bis(2-chloroethyl)carbamate;tert-butyl 4-(4-chlorophenyl)-4-cyanopiperidine-1-carboxylate;2-(4-chlorophenyl)acetonitrile
CID 160790682
ethyl (E)-2-oxo-4-[4-(trifluoromethyl)phenyl]but-3-enoate
CID 46217691
1-O-tert-butyl 4-O-ethyl 4-(cyanomethyl)piperidine-1,4-dicarboxylate;hydrochloride
CID 77230486
1-O-tert-butyl 4-O-ethyl 4-pyridin-4-ylpiperidine-1,4-dicarboxylate
CID 58993693
tert-butyl 4-[4-(2-cyanoethyl)phenyl]-4-fluoropiperidine-1-carboxylate
CID 144901133
tert-butyl 4-cyano-4-methylpiperidine-1-carboxylate
CID 46835621
tert-butyl 2-amino-2-cyano-7-azaspiro[3.5]nonane-7-carboxylate
CID 137433030
tert-butyl 4-[(E)-2-(4-methoxyphenyl)ethenyl]-4-methylpiperidine-1-carboxylate
CID 154713293

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-cyano-4-[4-[(E)-4-ethoxy-3,4-dioxobut-1-enyl]phenyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-cyano-4-[4-[(E)-4-ethoxy-3,4-dioxobut-1-enyl]phenyl]piperidine-1-carboxylate (CID 126742922) is tert-butyl 4-cyano-4-[4-[(E)-4-ethoxy-3,4-dioxobut-1-enyl]phenyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-cyano-4-[4-[(E)-4-ethoxy-3,4-dioxobut-1-enyl]phenyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-cyano-4-[4-[(E)-4-ethoxy-3,4-dioxobut-1-enyl]phenyl]piperidine-1-carboxylate is CCOC(=O)C(=O)/C=C/c1ccc(C2(C#N)CCN(C(=O)OC(C)(C)C)CC2)cc1.
What is the InChIKey of tert-butyl 4-cyano-4-[4-[(E)-4-ethoxy-3,4-dioxobut-1-enyl]phenyl]piperidine-1-carboxylate?
The InChIKey is MRSUBOMCTYQAGN-DHZHZOJOSA-N. The full InChI is InChI=1S/C23H28N2O5/c1-5-29-20(27)19(26)11-8-17-6-9-18(10-7-17)23(16-24)12-14-25(15-13-23)21(28)30-22(2,3)4/h6-11H,5,12-15H2,1-4H3/b11-8+.
What are the key properties of tert-butyl 4-cyano-4-[4-[(E)-4-ethoxy-3,4-dioxobut-1-enyl]phenyl]piperidine-1-carboxylate?
tert-butyl 4-cyano-4-[4-[(E)-4-ethoxy-3,4-dioxobut-1-enyl]phenyl]piperidine-1-carboxylate has a molecular weight of 412.49 g/mol, XLogP of 3.62, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-cyano-4-[4-[(E)-4-ethoxy-3,4-dioxobut-1-enyl]phenyl]piperidine-1-carboxylate is sourced from PubChem (CID 126742922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).