tert-butyl 4-oxo-3-(2-phenylacetyl)piperidine-1-carboxylate

C18H23NO4 — CID 59333761

IUPACtert-butyl 4-oxo-3-(2-phenylacetyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(=O)C(C(=O)Cc2ccccc2)C1
InChIInChI=1S/C18H23NO4/c1-18(2,3)23-17(22)19-10-9-15(20)14(12-19)16(21)11-13-7-5-4-6-8-13/h4-8,14H,9-12H2,1-3H3
InChIKeyBRDUHWKMZGLFQM-UHFFFAOYSA-N
MW317.38 g/mol
LogP2.62
Rot. Bonds3

About tert-butyl 4-oxo-3-(2-phenylacetyl)piperidine-1-carboxylate

tert-butyl 4-oxo-3-(2-phenylacetyl)piperidine-1-carboxylate (PubChem CID 59333761) has the molecular formula C18H23NO4 and a molecular weight of 317.38 g/mol. Its IUPAC name is tert-butyl 4-oxo-3-(2-phenylacetyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-oxo-3-(2-phenylacetyl)piperidine-1-carboxylate
PubChem CID59333761
Molecular FormulaC18H23NO4
Molecular Weight317.38 g/mol
Exact Mass317.16
IUPAC Nametert-butyl 4-oxo-3-(2-phenylacetyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(=O)C(C(=O)Cc2ccccc2)C1
InChIInChI=1S/C18H23NO4/c1-18(2,3)23-17(22)19-10-9-15(20)14(12-19)16(21)11-13-7-5-4-6-8-13/h4-8,14H,9-12H2,1-3H3
InChIKeyBRDUHWKMZGLFQM-UHFFFAOYSA-N
XLogP2.62
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.38
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-[2-(3-methoxyphenyl)acetyl]-4-oxopiperidine-1-carboxylate
CID 59333808
tert-butyl 4-oxo-3-(pyrimidine-2-carbonyl)piperidine-1-carboxylate
CID 67382864
tert-butyl 4-oxo-3-pent-4-ynoylpiperidine-1-carboxylate;pent-4-ynoyl chloride
CID 157375996
tert-butyl 3-(4-methoxybenzoyl)-4-oxopiperidine-1-carboxylate
CID 139296234
tert-butyl (3R)-3-(2-ethoxy-2-oxoacetyl)-4-oxopiperidine-1-carboxylate
CID 98047446
tert-butyl (3S)-3-[(3-bromophenyl)methyl]-4-oxopiperidine-1-carboxylate
CID 124678845
tert-butyl 3-(cyclobutanecarbonyl)-4-oxopiperidine-1-carboxylate
CID 121435468
4-oxo-1-phenylmethoxycarbonylpiperidine-3-carboxylic acid
CID 53249825
1-O-tert-butyl 3-O-ethyl 4-benzyliminopiperidine-1,3-dicarboxylate
CID 57258449
1-O-tert-butyl 3-O-methyl 4-[(1R)-1-phenylethyl]iminopiperidine-1,3-dicarboxylate
CID 58021880
tert-butyl 4-oxo-3-pentan-3-ylpiperidine-1-carboxylate
CID 114451383
tert-butyl 4-oxo-3-propylpiperidine-1-carboxylate
CID 57376569

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-oxo-3-(2-phenylacetyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-oxo-3-(2-phenylacetyl)piperidine-1-carboxylate (CID 59333761) is tert-butyl 4-oxo-3-(2-phenylacetyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-oxo-3-(2-phenylacetyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-oxo-3-(2-phenylacetyl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(=O)C(C(=O)Cc2ccccc2)C1.
What is the InChIKey of tert-butyl 4-oxo-3-(2-phenylacetyl)piperidine-1-carboxylate?
The InChIKey is BRDUHWKMZGLFQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO4/c1-18(2,3)23-17(22)19-10-9-15(20)14(12-19)16(21)11-13-7-5-4-6-8-13/h4-8,14H,9-12H2,1-3H3.
What are the key properties of tert-butyl 4-oxo-3-(2-phenylacetyl)piperidine-1-carboxylate?
tert-butyl 4-oxo-3-(2-phenylacetyl)piperidine-1-carboxylate has a molecular weight of 317.38 g/mol, XLogP of 2.62, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-oxo-3-(2-phenylacetyl)piperidine-1-carboxylate is sourced from PubChem (CID 59333761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).