ethyl 1-[2-(4-methylphenoxy)acetyl]-3-oxopiperidine-4-carboxylate

C17H21NO5 — CID 84582093

IUPACethyl 1-[2-(4-methylphenoxy)acetyl]-3-oxopiperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)COc2ccc(C)cc2)CC1=O
InChIInChI=1S/C17H21NO5/c1-3-22-17(21)14-8-9-18(10-15(14)19)16(20)11-23-13-6-4-12(2)5-7-13/h4-7,14H,3,8-11H2,1-2H3
InChIKeyPLIVMBYJXKPRAT-UHFFFAOYSA-N
MW319.36 g/mol
LogP1.35
Rot. Bonds5

About ethyl 1-[2-(4-methylphenoxy)acetyl]-3-oxopiperidine-4-carboxylate

ethyl 1-[2-(4-methylphenoxy)acetyl]-3-oxopiperidine-4-carboxylate (PubChem CID 84582093) has the molecular formula C17H21NO5 and a molecular weight of 319.36 g/mol. Its IUPAC name is ethyl 1-[2-(4-methylphenoxy)acetyl]-3-oxopiperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-(4-methylphenoxy)acetyl]-3-oxopiperidine-4-carboxylate
PubChem CID84582093
Molecular FormulaC17H21NO5
Molecular Weight319.36 g/mol
Exact Mass319.14
IUPAC Nameethyl 1-[2-(4-methylphenoxy)acetyl]-3-oxopiperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)COc2ccc(C)cc2)CC1=O
InChIInChI=1S/C17H21NO5/c1-3-22-17(21)14-8-9-18(10-15(14)19)16(20)11-23-13-6-4-12(2)5-7-13/h4-7,14H,3,8-11H2,1-2H3
InChIKeyPLIVMBYJXKPRAT-UHFFFAOYSA-N
XLogP1.35
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 51.35
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

ethyl 1-[3-(4-ethoxyphenyl)propanoyl]-3-oxopiperidine-4-carboxylate
CID 112533708
ethyl 1-[2-(4-bromophenyl)acetyl]-3-oxopiperidine-4-carboxylate
CID 112533688
1-[4-[2-(4-ethoxyphenoxy)acetyl]piperazin-1-yl]-2-(4-methylphenoxy)ethanone
CID 108536873
ethyl 1-carbonochloridoyl-3-oxopiperidine-4-carboxylate;hydrochloride
CID 133060225
1-(3-methoxypyrrolidin-1-yl)-2-(4-methylphenoxy)ethanone
CID 108730604
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(4-methylphenoxy)ethanone;hydrochloride
CID 119483775
ethyl 1-[2-(4-propan-2-ylphenoxy)acetyl]piperidine-4-carboxylate
CID 1082805
N-[1-[2-(4-ethoxyphenoxy)acetyl]piperidin-4-yl]-2-(4-methylphenoxy)acetamide
CID 108557001
2-[4-(4-methylphenoxy)phenoxy]-1-(4-pyrrolidin-1-ylpiperidin-1-yl)ethanone
CID 56551157
1-[4-(4-methylbenzoyl)piperidin-1-yl]-2-(4-propoxyphenoxy)ethanone
CID 60552317
1-(5-methyl-1,4-diazepan-1-yl)-2-(4-methylphenoxy)ethanone
CID 82246426
1-(4,4-dimethylpiperidin-1-yl)-2-(4-methylphenoxy)ethanone
CID 110738619

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-(4-methylphenoxy)acetyl]-3-oxopiperidine-4-carboxylate?
The IUPAC name of ethyl 1-[2-(4-methylphenoxy)acetyl]-3-oxopiperidine-4-carboxylate (CID 84582093) is ethyl 1-[2-(4-methylphenoxy)acetyl]-3-oxopiperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-(4-methylphenoxy)acetyl]-3-oxopiperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[2-(4-methylphenoxy)acetyl]-3-oxopiperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)COc2ccc(C)cc2)CC1=O.
What is the InChIKey of ethyl 1-[2-(4-methylphenoxy)acetyl]-3-oxopiperidine-4-carboxylate?
The InChIKey is PLIVMBYJXKPRAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO5/c1-3-22-17(21)14-8-9-18(10-15(14)19)16(20)11-23-13-6-4-12(2)5-7-13/h4-7,14H,3,8-11H2,1-2H3.
What are the key properties of ethyl 1-[2-(4-methylphenoxy)acetyl]-3-oxopiperidine-4-carboxylate?
ethyl 1-[2-(4-methylphenoxy)acetyl]-3-oxopiperidine-4-carboxylate has a molecular weight of 319.36 g/mol, XLogP of 1.35, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-(4-methylphenoxy)acetyl]-3-oxopiperidine-4-carboxylate is sourced from PubChem (CID 84582093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).