tert-butyl 3-(3-methoxy-4-methylbenzoyl)-5-methyl-2-oxopiperidine-1-carboxylate

C20H27NO5 — CID 164752505

IUPACtert-butyl 3-(3-methoxy-4-methylbenzoyl)-5-methyl-2-oxopiperidine-1-carboxylate
SMILESCOc1cc(C(=O)C2CC(C)CN(C(=O)OC(C)(C)C)C2=O)ccc1C
InChIInChI=1S/C20H27NO5/c1-12-9-15(17(22)14-8-7-13(2)16(10-14)25-6)18(23)21(11-12)19(24)26-20(3,4)5/h7-8,10,12,15H,9,11H2,1-6H3
InChIKeyZYTDCAMXXMVUSP-UHFFFAOYSA-N
MW361.44 g/mol
LogP3.61
Rot. Bonds3

About tert-butyl 3-(3-methoxy-4-methylbenzoyl)-5-methyl-2-oxopiperidine-1-carboxylate

tert-butyl 3-(3-methoxy-4-methylbenzoyl)-5-methyl-2-oxopiperidine-1-carboxylate (PubChem CID 164752505) has the molecular formula C20H27NO5 and a molecular weight of 361.44 g/mol. Its IUPAC name is tert-butyl 3-(3-methoxy-4-methylbenzoyl)-5-methyl-2-oxopiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(3-methoxy-4-methylbenzoyl)-5-methyl-2-oxopiperidine-1-carboxylate
PubChem CID164752505
Molecular FormulaC20H27NO5
Molecular Weight361.44 g/mol
Exact Mass361.19
IUPAC Nametert-butyl 3-(3-methoxy-4-methylbenzoyl)-5-methyl-2-oxopiperidine-1-carboxylate
SMILESCOc1cc(C(=O)C2CC(C)CN(C(=O)OC(C)(C)C)C2=O)ccc1C
InChIInChI=1S/C20H27NO5/c1-12-9-15(17(22)14-8-7-13(2)16(10-14)25-6)18(23)21(11-12)19(24)26-20(3,4)5/h7-8,10,12,15H,9,11H2,1-6H3
InChIKeyZYTDCAMXXMVUSP-UHFFFAOYSA-N
XLogP3.61
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 53.61
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 3-(4-bromobenzoyl)-5-methyl-2-oxopiperidine-1-carboxylate
CID 164750824
tert-butyl 7-(3-methoxy-4-methylbenzoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171947078
tert-butyl 3-(4-methylbenzoyl)-2-oxopiperidine-1-carboxylate
CID 145068213
tert-butyl 3-(3-methoxy-4-methylphenyl)pyrrolidine-1-carboxylate
CID 169494828
tert-butyl 3-(4-methoxy-3-methylbenzoyl)piperidine-1-carboxylate
CID 122359770
tert-butyl (3S,4R)-3-amino-4-hydroxy-2-oxopyrrolidine-1-carboxylate
CID 151181116
1-(3,5-dimethylpiperidin-1-yl)-2-[4-(3-methoxy-4-methylbenzoyl)piperazin-1-yl]ethanone
CID 51257114
N-[1-(3,5-dimethylpiperidin-1-yl)propan-2-yl]-3-methoxy-4-methylbenzamide
CID 60573440
CID 165082003
CID 165082003
tert-butyl 2-[(3-methoxy-4-methylbenzoyl)-methylamino]acetate
CID 52842366
tert-butyl (3aS,6S,7S,7aS)-5,6,7-trimethyl-3-oxo-3a,6,7,7a-tetrahydro-1H-isoindole-2-carboxylate
CID 58952066
tert-butyl 3-(4-bromobenzoyl)-2-oxopiperidine-1-carboxylate
CID 90458862

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(3-methoxy-4-methylbenzoyl)-5-methyl-2-oxopiperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(3-methoxy-4-methylbenzoyl)-5-methyl-2-oxopiperidine-1-carboxylate (CID 164752505) is tert-butyl 3-(3-methoxy-4-methylbenzoyl)-5-methyl-2-oxopiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(3-methoxy-4-methylbenzoyl)-5-methyl-2-oxopiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(3-methoxy-4-methylbenzoyl)-5-methyl-2-oxopiperidine-1-carboxylate is COc1cc(C(=O)C2CC(C)CN(C(=O)OC(C)(C)C)C2=O)ccc1C.
What is the InChIKey of tert-butyl 3-(3-methoxy-4-methylbenzoyl)-5-methyl-2-oxopiperidine-1-carboxylate?
The InChIKey is ZYTDCAMXXMVUSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO5/c1-12-9-15(17(22)14-8-7-13(2)16(10-14)25-6)18(23)21(11-12)19(24)26-20(3,4)5/h7-8,10,12,15H,9,11H2,1-6H3.
What are the key properties of tert-butyl 3-(3-methoxy-4-methylbenzoyl)-5-methyl-2-oxopiperidine-1-carboxylate?
tert-butyl 3-(3-methoxy-4-methylbenzoyl)-5-methyl-2-oxopiperidine-1-carboxylate has a molecular weight of 361.44 g/mol, XLogP of 3.61, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(3-methoxy-4-methylbenzoyl)-5-methyl-2-oxopiperidine-1-carboxylate is sourced from PubChem (CID 164752505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).