tert-butyl 3-(4-methylbenzoyl)-2-oxopiperidine-1-carboxylate

C18H23NO4 — CID 145068213

IUPACtert-butyl 3-(4-methylbenzoyl)-2-oxopiperidine-1-carboxylate
SMILESCc1ccc(C(=O)C2CCCN(C(=O)OC(C)(C)C)C2=O)cc1
InChIInChI=1S/C18H23NO4/c1-12-7-9-13(10-8-12)15(20)14-6-5-11-19(16(14)21)17(22)23-18(2,3)4/h7-10,14H,5-6,11H2,1-4H3
InChIKeyNLMFXGRDNXZPQG-UHFFFAOYSA-N
MW317.38 g/mol
LogP3.35
Rot. Bonds2

About tert-butyl 3-(4-methylbenzoyl)-2-oxopiperidine-1-carboxylate

tert-butyl 3-(4-methylbenzoyl)-2-oxopiperidine-1-carboxylate (PubChem CID 145068213) has the molecular formula C18H23NO4 and a molecular weight of 317.38 g/mol. Its IUPAC name is tert-butyl 3-(4-methylbenzoyl)-2-oxopiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(4-methylbenzoyl)-2-oxopiperidine-1-carboxylate
PubChem CID145068213
Molecular FormulaC18H23NO4
Molecular Weight317.38 g/mol
Exact Mass317.16
IUPAC Nametert-butyl 3-(4-methylbenzoyl)-2-oxopiperidine-1-carboxylate
SMILESCc1ccc(C(=O)C2CCCN(C(=O)OC(C)(C)C)C2=O)cc1
InChIInChI=1S/C18H23NO4/c1-12-7-9-13(10-8-12)15(20)14-6-5-11-19(16(14)21)17(22)23-18(2,3)4/h7-10,14H,5-6,11H2,1-4H3
InChIKeyNLMFXGRDNXZPQG-UHFFFAOYSA-N
XLogP3.35
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.38
LogP ≤ 53.35
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-(4-bromobenzoyl)-2-oxopiperidine-1-carboxylate
CID 90458862
tert-butyl 3-(4-methylbenzoyl)piperidine-1-carboxylate
CID 122200685
tert-butyl 3-methyl-2-oxopiperidine-1-carboxylate
CID 10846260
tert-butyl 3-bromo-2-oxopiperidine-1-carboxylate
CID 86276594
tert-butyl (3R)-3-amino-2-oxopiperidine-1-carboxylate
CID 131152423
1-O-tert-butyl 3-O-ethyl (3S)-2-oxopyrrolidine-1,3-dicarboxylate
CID 92980910
tert-butyl 3-(4-bromobenzoyl)-5-methyl-2-oxopiperidine-1-carboxylate
CID 164750824
tert-butyl 3-cyclopentyloxy-2-oxopyrrolidine-1-carboxylate
CID 164903673
tert-butyl 2-(4-methoxyanilino)pyrrolidine-1-carboxylate
CID 69191573
4-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]benzoic acid
CID 86309421
4-[4-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]phenyl]benzoic acid
CID 124941221
tert-butyl (2S)-2-[hydroxy-bis(4-methylphenyl)methyl]pyrrolidine-1-carboxylate
CID 101333766

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(4-methylbenzoyl)-2-oxopiperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(4-methylbenzoyl)-2-oxopiperidine-1-carboxylate (CID 145068213) is tert-butyl 3-(4-methylbenzoyl)-2-oxopiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(4-methylbenzoyl)-2-oxopiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(4-methylbenzoyl)-2-oxopiperidine-1-carboxylate is Cc1ccc(C(=O)C2CCCN(C(=O)OC(C)(C)C)C2=O)cc1.
What is the InChIKey of tert-butyl 3-(4-methylbenzoyl)-2-oxopiperidine-1-carboxylate?
The InChIKey is NLMFXGRDNXZPQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO4/c1-12-7-9-13(10-8-12)15(20)14-6-5-11-19(16(14)21)17(22)23-18(2,3)4/h7-10,14H,5-6,11H2,1-4H3.
What are the key properties of tert-butyl 3-(4-methylbenzoyl)-2-oxopiperidine-1-carboxylate?
tert-butyl 3-(4-methylbenzoyl)-2-oxopiperidine-1-carboxylate has a molecular weight of 317.38 g/mol, XLogP of 3.35, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(4-methylbenzoyl)-2-oxopiperidine-1-carboxylate is sourced from PubChem (CID 145068213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).