tert-butyl 4-[(2S)-1,4-dioxo-4-phenylbutan-2-yl]piperidine-1-carboxylate

C20H27NO4 — CID 16724351

IUPACtert-butyl 4-[(2S)-1,4-dioxo-4-phenylbutan-2-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC([C@@H](C=O)CC(=O)c2ccccc2)CC1
InChIInChI=1S/C20H27NO4/c1-20(2,3)25-19(24)21-11-9-15(10-12-21)17(14-22)13-18(23)16-7-5-4-6-8-16/h4-8,14-15,17H,9-13H2,1-3H3/t17-/m1/s1
InChIKeyUYPUIZNORVWDSS-QGZVFWFLSA-N
MW345.44 g/mol
LogP3.72
Rot. Bonds5

About tert-butyl 4-[(2S)-1,4-dioxo-4-phenylbutan-2-yl]piperidine-1-carboxylate

tert-butyl 4-[(2S)-1,4-dioxo-4-phenylbutan-2-yl]piperidine-1-carboxylate (PubChem CID 16724351) has the molecular formula C20H27NO4 and a molecular weight of 345.44 g/mol. Its IUPAC name is tert-butyl 4-[(2S)-1,4-dioxo-4-phenylbutan-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(2S)-1,4-dioxo-4-phenylbutan-2-yl]piperidine-1-carboxylate
PubChem CID16724351
Molecular FormulaC20H27NO4
Molecular Weight345.44 g/mol
Exact Mass345.19
IUPAC Nametert-butyl 4-[(2S)-1,4-dioxo-4-phenylbutan-2-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC([C@@H](C=O)CC(=O)c2ccccc2)CC1
InChIInChI=1S/C20H27NO4/c1-20(2,3)25-19(24)21-11-9-15(10-12-21)17(14-22)13-18(23)16-7-5-4-6-8-16/h4-8,14-15,17H,9-13H2,1-3H3/t17-/m1/s1
InChIKeyUYPUIZNORVWDSS-QGZVFWFLSA-N
XLogP3.72
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (3R,4R,4aS,8aR)-4-methyl-3-phenacyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxylate
CID 42627944
(E)-1-(4-benzoylpiperidin-1-yl)-2-methylbut-2-en-1-one
CID 5703437
tert-Butyl 3-benzyl-4-oxopiperidine-1-carboxylate
CID 44607713
Tert-butyl 3-benzoylpyrrolidine-1-carboxylate
CID 57419606
Tert-butyl 2-butyl-4-phenyl-3-propanoylpiperidine-1-carboxylate
CID 155566683
Ethyl 2-oxo-3-phenylpiperidine-1-carboxylate
CID 12488709
1-Piperazinecarboxylic acid, 4-(4-(4-fluorophenyl)-4-oxobutyl)-, ethyl ester, monohydrochloride
CID 213729
4-(4-Fluoro-benzoyl)-piperidine-1-carboxylic acid tert-butyl ester
CID 7016484
Tert-butyl 4-benzoylpiperidine-1-carboxylate
CID 10827307
Tert-butyl 3-oxo-4-phenylpiperidine-1-carboxylate
CID 16227992
Tert-butyl 5-formyl-1,2,3,4-tetrahydroisoquinoline-2-carboxylate
CID 22335239
tert-Butyl 4-oxo-3-phenylpiperidine-1-carboxylate
CID 23643714

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(2S)-1,4-dioxo-4-phenylbutan-2-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(2S)-1,4-dioxo-4-phenylbutan-2-yl]piperidine-1-carboxylate (CID 16724351) is tert-butyl 4-[(2S)-1,4-dioxo-4-phenylbutan-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(2S)-1,4-dioxo-4-phenylbutan-2-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(2S)-1,4-dioxo-4-phenylbutan-2-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC([C@@H](C=O)CC(=O)c2ccccc2)CC1.
What is the InChIKey of tert-butyl 4-[(2S)-1,4-dioxo-4-phenylbutan-2-yl]piperidine-1-carboxylate?
The InChIKey is UYPUIZNORVWDSS-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H27NO4/c1-20(2,3)25-19(24)21-11-9-15(10-12-21)17(14-22)13-18(23)16-7-5-4-6-8-16/h4-8,14-15,17H,9-13H2,1-3H3/t17-/m1/s1.
What are the key properties of tert-butyl 4-[(2S)-1,4-dioxo-4-phenylbutan-2-yl]piperidine-1-carboxylate?
tert-butyl 4-[(2S)-1,4-dioxo-4-phenylbutan-2-yl]piperidine-1-carboxylate has a molecular weight of 345.44 g/mol, XLogP of 3.72, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(2S)-1,4-dioxo-4-phenylbutan-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 16724351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).