tert-butyl 3-(4-methoxybenzoyl)-4-oxopiperidine-1-carboxylate

C18H23NO5 — CID 139296234

IUPACtert-butyl 3-(4-methoxybenzoyl)-4-oxopiperidine-1-carboxylate
SMILESCOc1ccc(C(=O)C2CN(C(=O)OC(C)(C)C)CCC2=O)cc1
InChIInChI=1S/C18H23NO5/c1-18(2,3)24-17(22)19-10-9-15(20)14(11-19)16(21)12-5-7-13(23-4)8-6-12/h5-8,14H,9-11H2,1-4H3
InChIKeyOWCYIMIFALFDJS-UHFFFAOYSA-N
MW333.38 g/mol
LogP2.70
Rot. Bonds3

About tert-butyl 3-(4-methoxybenzoyl)-4-oxopiperidine-1-carboxylate

tert-butyl 3-(4-methoxybenzoyl)-4-oxopiperidine-1-carboxylate (PubChem CID 139296234) has the molecular formula C18H23NO5 and a molecular weight of 333.38 g/mol. Its IUPAC name is tert-butyl 3-(4-methoxybenzoyl)-4-oxopiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(4-methoxybenzoyl)-4-oxopiperidine-1-carboxylate
PubChem CID139296234
Molecular FormulaC18H23NO5
Molecular Weight333.38 g/mol
Exact Mass333.16
IUPAC Nametert-butyl 3-(4-methoxybenzoyl)-4-oxopiperidine-1-carboxylate
SMILESCOc1ccc(C(=O)C2CN(C(=O)OC(C)(C)C)CCC2=O)cc1
InChIInChI=1S/C18H23NO5/c1-18(2,3)24-17(22)19-10-9-15(20)14(11-19)16(21)12-5-7-13(23-4)8-6-12/h5-8,14H,9-11H2,1-4H3
InChIKeyOWCYIMIFALFDJS-UHFFFAOYSA-N
XLogP2.70
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.38
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-oxo-3-(pyrimidine-2-carbonyl)piperidine-1-carboxylate
CID 67382864
tert-butyl 3-[2-(3-methoxyphenyl)acetyl]-4-oxopiperidine-1-carboxylate
CID 59333808
tert-butyl 4-oxo-3-(2-phenylacetyl)piperidine-1-carboxylate
CID 59333761
tert-butyl 3-(cyclobutanecarbonyl)-4-oxopiperidine-1-carboxylate
CID 121435468
tert-butyl (3R)-3-methoxy-4-oxopiperidine-1-carboxylate
CID 86318470
tert-butyl (3R)-3-(2-ethoxy-2-oxoacetyl)-4-oxopiperidine-1-carboxylate
CID 98047446
tert-butyl (4R)-4-(4-methoxyphenyl)-3-oxopiperidine-1-carboxylate
CID 95566612
tert-butyl 3-(4-methoxyanilino)pyrrolidine-1-carboxylate
CID 11150503
1-O-tert-butyl 4-O-methyl (4R)-5-oxoazepane-1,4-dicarboxylate
CID 97032423
tert-butyl 4-ethyl-5-(4-methoxyphenyl)-2,3,6,7-tetrahydroazepine-1-carboxylate
CID 156626504
tert-butyl (3S,4R)-3-amino-4-(4-methoxyphenyl)piperidine-1-carboxylate
CID 39872159
tert-butyl (1S)-7-(4-methoxybenzoyl)-6-thia-2-azabicyclo[3.2.0]heptane-2-carboxylate
CID 142507270

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(4-methoxybenzoyl)-4-oxopiperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(4-methoxybenzoyl)-4-oxopiperidine-1-carboxylate (CID 139296234) is tert-butyl 3-(4-methoxybenzoyl)-4-oxopiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(4-methoxybenzoyl)-4-oxopiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(4-methoxybenzoyl)-4-oxopiperidine-1-carboxylate is COc1ccc(C(=O)C2CN(C(=O)OC(C)(C)C)CCC2=O)cc1.
What is the InChIKey of tert-butyl 3-(4-methoxybenzoyl)-4-oxopiperidine-1-carboxylate?
The InChIKey is OWCYIMIFALFDJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO5/c1-18(2,3)24-17(22)19-10-9-15(20)14(11-19)16(21)12-5-7-13(23-4)8-6-12/h5-8,14H,9-11H2,1-4H3.
What are the key properties of tert-butyl 3-(4-methoxybenzoyl)-4-oxopiperidine-1-carboxylate?
tert-butyl 3-(4-methoxybenzoyl)-4-oxopiperidine-1-carboxylate has a molecular weight of 333.38 g/mol, XLogP of 2.70, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(4-methoxybenzoyl)-4-oxopiperidine-1-carboxylate is sourced from PubChem (CID 139296234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).