tert-butyl 3-[2-(3-methoxyphenyl)acetyl]-4-oxopiperidine-1-carboxylate

C19H25NO5 — CID 59333808

IUPACtert-butyl 3-[2-(3-methoxyphenyl)acetyl]-4-oxopiperidine-1-carboxylate
SMILESCOc1cccc(CC(=O)C2CN(C(=O)OC(C)(C)C)CCC2=O)c1
InChIInChI=1S/C19H25NO5/c1-19(2,3)25-18(23)20-9-8-16(21)15(12-20)17(22)11-13-6-5-7-14(10-13)24-4/h5-7,10,15H,8-9,11-12H2,1-4H3
InChIKeyWVNMQYZBKGAHEV-UHFFFAOYSA-N
MW347.41 g/mol
LogP2.63
Rot. Bonds4

About tert-butyl 3-[2-(3-methoxyphenyl)acetyl]-4-oxopiperidine-1-carboxylate

tert-butyl 3-[2-(3-methoxyphenyl)acetyl]-4-oxopiperidine-1-carboxylate (PubChem CID 59333808) has the molecular formula C19H25NO5 and a molecular weight of 347.41 g/mol. Its IUPAC name is tert-butyl 3-[2-(3-methoxyphenyl)acetyl]-4-oxopiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[2-(3-methoxyphenyl)acetyl]-4-oxopiperidine-1-carboxylate
PubChem CID59333808
Molecular FormulaC19H25NO5
Molecular Weight347.41 g/mol
Exact Mass347.17
IUPAC Nametert-butyl 3-[2-(3-methoxyphenyl)acetyl]-4-oxopiperidine-1-carboxylate
SMILESCOc1cccc(CC(=O)C2CN(C(=O)OC(C)(C)C)CCC2=O)c1
InChIInChI=1S/C19H25NO5/c1-19(2,3)25-18(23)20-9-8-16(21)15(12-20)17(22)11-13-6-5-7-14(10-13)24-4/h5-7,10,15H,8-9,11-12H2,1-4H3
InChIKeyWVNMQYZBKGAHEV-UHFFFAOYSA-N
XLogP2.63
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.41
LogP ≤ 52.63
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-(2-phenylacetyl)piperidine-1-carboxylate
CID 59333761
tert-butyl 3-(4-methoxybenzoyl)-4-oxopiperidine-1-carboxylate
CID 139296234
tert-butyl (3S)-3-[3-(3-methoxyphenyl)propanoylamino]pyrrolidine-1-carboxylate
CID 96515811
tert-butyl 3-[(3-methoxyphenyl)methylamino]azetidine-1-carboxylate
CID 63303226
tert-butyl 4-[3-[[2-(3-methoxyphenyl)acetyl]amino]propyl]piperazine-1-carboxylate
CID 47038596
tert-butyl (3S)-3-[(3-bromophenyl)methyl]-4-oxopiperidine-1-carboxylate
CID 124678845
tert-butyl 4-hydroxy-4-[(3-methoxyphenyl)methyl]piperidine-1-carboxylate
CID 134497156
tert-butyl 3-[[2-[2-(3-methoxyphenyl)ethyl]phenoxy]methyl]pyrrolidine-1-carboxylate
CID 19423970
tert-butyl 3-amino-2-[2-(3-methoxyphenyl)acetyl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carboxylate
CID 112532514
4-[(3-methoxyphenyl)methylamino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid;hydrochloride
CID 76853997
tert-butyl 3-(3-methoxyphenyl)azetidine-1-carboxylate
CID 171716686
tert-butyl 3-[2-(3-bromophenyl)acetyl]pyrrolidine-1-carboxylate
CID 107091887

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-(3-methoxyphenyl)acetyl]-4-oxopiperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[2-(3-methoxyphenyl)acetyl]-4-oxopiperidine-1-carboxylate (CID 59333808) is tert-butyl 3-[2-(3-methoxyphenyl)acetyl]-4-oxopiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[2-(3-methoxyphenyl)acetyl]-4-oxopiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[2-(3-methoxyphenyl)acetyl]-4-oxopiperidine-1-carboxylate is COc1cccc(CC(=O)C2CN(C(=O)OC(C)(C)C)CCC2=O)c1.
What is the InChIKey of tert-butyl 3-[2-(3-methoxyphenyl)acetyl]-4-oxopiperidine-1-carboxylate?
The InChIKey is WVNMQYZBKGAHEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO5/c1-19(2,3)25-18(23)20-9-8-16(21)15(12-20)17(22)11-13-6-5-7-14(10-13)24-4/h5-7,10,15H,8-9,11-12H2,1-4H3.
What are the key properties of tert-butyl 3-[2-(3-methoxyphenyl)acetyl]-4-oxopiperidine-1-carboxylate?
tert-butyl 3-[2-(3-methoxyphenyl)acetyl]-4-oxopiperidine-1-carboxylate has a molecular weight of 347.41 g/mol, XLogP of 2.63, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-(3-methoxyphenyl)acetyl]-4-oxopiperidine-1-carboxylate is sourced from PubChem (CID 59333808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).