tert-butyl (3E,5E)-3,5-bis[(2,6-dimethylphenyl)methylidene]-4-oxopiperidine-1-carboxylate

C28H33NO3 — CID 162395339

IUPACtert-butyl (3E,5E)-3,5-bis[(2,6-dimethylphenyl)methylidene]-4-oxopiperidine-1-carboxylate
SMILESCc1cccc(C)c1/C=C1\CN(C(=O)OC(C)(C)C)C/C(=C\c2c(C)cccc2C)C1=O
InChIInChI=1S/C28H33NO3/c1-18-10-8-11-19(2)24(18)14-22-16-29(27(31)32-28(5,6)7)17-23(26(22)30)15-25-20(3)12-9-13-21(25)4/h8-15H,16-17H2,1-7H3/b22-14+,23-15+
InChIKeyFABYENNDTZGZGY-HOFJZWJUSA-N
MW431.58 g/mol
LogP6.21
Rot. Bonds2

About tert-butyl (3E,5E)-3,5-bis[(2,6-dimethylphenyl)methylidene]-4-oxopiperidine-1-carboxylate

tert-butyl (3E,5E)-3,5-bis[(2,6-dimethylphenyl)methylidene]-4-oxopiperidine-1-carboxylate (PubChem CID 162395339) has the molecular formula C28H33NO3 and a molecular weight of 431.58 g/mol. Its IUPAC name is tert-butyl (3E,5E)-3,5-bis[(2,6-dimethylphenyl)methylidene]-4-oxopiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3E,5E)-3,5-bis[(2,6-dimethylphenyl)methylidene]-4-oxopiperidine-1-carboxylate
PubChem CID162395339
Molecular FormulaC28H33NO3
Molecular Weight431.58 g/mol
Exact Mass431.25
IUPAC Nametert-butyl (3E,5E)-3,5-bis[(2,6-dimethylphenyl)methylidene]-4-oxopiperidine-1-carboxylate
SMILESCc1cccc(C)c1/C=C1\CN(C(=O)OC(C)(C)C)C/C(=C\c2c(C)cccc2C)C1=O
InChIInChI=1S/C28H33NO3/c1-18-10-8-11-19(2)24(18)14-22-16-29(27(31)32-28(5,6)7)17-23(26(22)30)15-25-20(3)12-9-13-21(25)4/h8-15H,16-17H2,1-7H3/b22-14+,23-15+
InChIKeyFABYENNDTZGZGY-HOFJZWJUSA-N
XLogP6.21
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.58
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (3E,5E)-3,5-bis[(4-methylphenyl)methylidene]-4-oxopiperidine-1-carboxylate
CID 162394825
tert-butyl (3E)-3,5-bis(furan-3-ylmethylidene)-4-oxopiperidine-1-carboxylate
CID 155564477
tert-butyl (3E,5E)-3,5-bis(furan-3-ylmethylidene)-4-oxopiperidine-1-carboxylate
CID 162394976
tert-butyl 3-(1-phenylethylidene)azetidine-1-carboxylate
CID 156785803
tert-butyl (4S)-4-(2,3-dimethylphenyl)-3-oxopiperidine-1-carboxylate
CID 95566705
tert-butyl (4R)-4-(2-methylphenyl)-3-oxopiperidine-1-carboxylate
CID 95566700
tert-butyl 3-[[2-(trifluoromethyl)phenyl]methylidene]azetidine-1-carboxylate
CID 68851855
tert-butyl 3-methyl-4-phenyl-2,5-dihydropyrrole-1-carboxylate
CID 11345968
tert-butyl 3,5-dioxopiperidine-1-carboxylate;hydrochloride
CID 170354095
tert-butyl 3-[(4-bromo-2,5-dimethylphenyl)methylidene]azetidine-1-carboxylate
CID 163263064
tert-butyl 3-methylideneazetidine-1-carboxylate
CID 55269097
tert-butyl 4-(2-ethenyl-3-methylbenzoyl)-2-methylpiperazine-1-carboxylate
CID 169452467

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3E,5E)-3,5-bis[(2,6-dimethylphenyl)methylidene]-4-oxopiperidine-1-carboxylate?
The IUPAC name of tert-butyl (3E,5E)-3,5-bis[(2,6-dimethylphenyl)methylidene]-4-oxopiperidine-1-carboxylate (CID 162395339) is tert-butyl (3E,5E)-3,5-bis[(2,6-dimethylphenyl)methylidene]-4-oxopiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3E,5E)-3,5-bis[(2,6-dimethylphenyl)methylidene]-4-oxopiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3E,5E)-3,5-bis[(2,6-dimethylphenyl)methylidene]-4-oxopiperidine-1-carboxylate is Cc1cccc(C)c1/C=C1\CN(C(=O)OC(C)(C)C)C/C(=C\c2c(C)cccc2C)C1=O.
What is the InChIKey of tert-butyl (3E,5E)-3,5-bis[(2,6-dimethylphenyl)methylidene]-4-oxopiperidine-1-carboxylate?
The InChIKey is FABYENNDTZGZGY-HOFJZWJUSA-N. The full InChI is InChI=1S/C28H33NO3/c1-18-10-8-11-19(2)24(18)14-22-16-29(27(31)32-28(5,6)7)17-23(26(22)30)15-25-20(3)12-9-13-21(25)4/h8-15H,16-17H2,1-7H3/b22-14+,23-15+.
What are the key properties of tert-butyl (3E,5E)-3,5-bis[(2,6-dimethylphenyl)methylidene]-4-oxopiperidine-1-carboxylate?
tert-butyl (3E,5E)-3,5-bis[(2,6-dimethylphenyl)methylidene]-4-oxopiperidine-1-carboxylate has a molecular weight of 431.58 g/mol, XLogP of 6.21, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3E,5E)-3,5-bis[(2,6-dimethylphenyl)methylidene]-4-oxopiperidine-1-carboxylate is sourced from PubChem (CID 162395339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).