tert-butyl 3,5-dioxo-4,4-bis(prop-2-enyl)piperidine-1-carboxylate

C16H23NO4 — CID 171548647

IUPACtert-butyl 3,5-dioxo-4,4-bis(prop-2-enyl)piperidine-1-carboxylate
SMILESC=CCC1(CC=C)C(=O)CN(C(=O)OC(C)(C)C)CC1=O
InChIInChI=1S/C16H23NO4/c1-6-8-16(9-7-2)12(18)10-17(11-13(16)19)14(20)21-15(3,4)5/h6-7H,1-2,8-11H2,3-5H3
InChIKeyPDHGVKHACFQPBF-UHFFFAOYSA-N
MW293.36 g/mol
LogP2.51
Rot. Bonds4

About tert-butyl 3,5-dioxo-4,4-bis(prop-2-enyl)piperidine-1-carboxylate

tert-butyl 3,5-dioxo-4,4-bis(prop-2-enyl)piperidine-1-carboxylate (PubChem CID 171548647) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is tert-butyl 3,5-dioxo-4,4-bis(prop-2-enyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3,5-dioxo-4,4-bis(prop-2-enyl)piperidine-1-carboxylate
PubChem CID171548647
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Nametert-butyl 3,5-dioxo-4,4-bis(prop-2-enyl)piperidine-1-carboxylate
SMILESC=CCC1(CC=C)C(=O)CN(C(=O)OC(C)(C)C)CC1=O
InChIInChI=1S/C16H23NO4/c1-6-8-16(9-7-2)12(18)10-17(11-13(16)19)14(20)21-15(3,4)5/h6-7H,1-2,8-11H2,3-5H3
InChIKeyPDHGVKHACFQPBF-UHFFFAOYSA-N
XLogP2.51
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-methylideneazetidine-1-carboxylate
CID 55269097
3-O-tert-butyl 7-O-prop-2-enyl 9-oxo-3,7-diazabicyclo[3.3.1]nonane-3,7-dicarboxylate
CID 23569422
tert-butyl 4,4-dimethyl-3-oxopiperidine-1-carboxylate
CID 86276531
ditert-butyl 2-(hydroxymethyl)-2-prop-2-enylpiperazine-1,4-dicarboxylate
CID 118358736
tert-butyl 3,5-dioxopiperidine-1-carboxylate;hydrochloride
CID 170354095
1-O-tert-butyl 3-O-prop-2-enyl 4-oxoazepane-1,3-dicarboxylate
CID 161265874
(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-prop-2-enylpiperidine-3-carboxylic acid
CID 86314284
tert-butyl 6-oxo-7-prop-2-enyl-2-azaspiro[3.4]octane-2-carboxylate
CID 146276977
tert-butyl 4-formyl-3-methyl-4-prop-2-enylpiperidine-1-carboxylate
CID 176829864
tert-butyl 2,2-bis(prop-2-enyl)pyrrolidine-1-carboxylate
CID 25155771
3-O-tert-butyl 7-O-prop-2-enyl 9-amino-3,7-diazabicyclo[3.3.1]nonane-3,7-dicarboxylate
CID 23569421
tert-butyl 3-cyano-3-methyl-4-oxopyrrolidine-1-carboxylate
CID 56970590

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3,5-dioxo-4,4-bis(prop-2-enyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3,5-dioxo-4,4-bis(prop-2-enyl)piperidine-1-carboxylate (CID 171548647) is tert-butyl 3,5-dioxo-4,4-bis(prop-2-enyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3,5-dioxo-4,4-bis(prop-2-enyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3,5-dioxo-4,4-bis(prop-2-enyl)piperidine-1-carboxylate is C=CCC1(CC=C)C(=O)CN(C(=O)OC(C)(C)C)CC1=O.
What is the InChIKey of tert-butyl 3,5-dioxo-4,4-bis(prop-2-enyl)piperidine-1-carboxylate?
The InChIKey is PDHGVKHACFQPBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4/c1-6-8-16(9-7-2)12(18)10-17(11-13(16)19)14(20)21-15(3,4)5/h6-7H,1-2,8-11H2,3-5H3.
What are the key properties of tert-butyl 3,5-dioxo-4,4-bis(prop-2-enyl)piperidine-1-carboxylate?
tert-butyl 3,5-dioxo-4,4-bis(prop-2-enyl)piperidine-1-carboxylate has a molecular weight of 293.36 g/mol, XLogP of 2.51, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3,5-dioxo-4,4-bis(prop-2-enyl)piperidine-1-carboxylate is sourced from PubChem (CID 171548647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).