[2-(3,4-dimethoxyphenyl)-2-oxoethyl] piperidine-4-carboxylate

C16H21NO5 — CID 174964194

IUPAC[2-(3,4-dimethoxyphenyl)-2-oxoethyl] piperidine-4-carboxylate
SMILESCOc1ccc(C(=O)COC(=O)C2CCNCC2)cc1OC
InChIInChI=1S/C16H21NO5/c1-20-14-4-3-12(9-15(14)21-2)13(18)10-22-16(19)11-5-7-17-8-6-11/h3-4,9,11,17H,5-8,10H2,1-2H3
InChIKeyAEGBIFIVYFSTED-UHFFFAOYSA-N
MW307.35 g/mol
LogP1.43
Rot. Bonds6

About [2-(3,4-dimethoxyphenyl)-2-oxoethyl] piperidine-4-carboxylate

[2-(3,4-dimethoxyphenyl)-2-oxoethyl] piperidine-4-carboxylate (PubChem CID 174964194) has the molecular formula C16H21NO5 and a molecular weight of 307.35 g/mol. Its IUPAC name is [2-(3,4-dimethoxyphenyl)-2-oxoethyl] piperidine-4-carboxylate.

Molecular Properties

Compound Name[2-(3,4-dimethoxyphenyl)-2-oxoethyl] piperidine-4-carboxylate
PubChem CID174964194
Molecular FormulaC16H21NO5
Molecular Weight307.35 g/mol
Exact Mass307.14
IUPAC Name[2-(3,4-dimethoxyphenyl)-2-oxoethyl] piperidine-4-carboxylate
SMILESCOc1ccc(C(=O)COC(=O)C2CCNCC2)cc1OC
InChIInChI=1S/C16H21NO5/c1-20-14-4-3-12(9-15(14)21-2)13(18)10-22-16(19)11-5-7-17-8-6-11/h3-4,9,11,17H,5-8,10H2,1-2H3
InChIKeyAEGBIFIVYFSTED-UHFFFAOYSA-N
XLogP1.43
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 1-(2-methylbenzoyl)piperidine-4-carboxylate
CID 7739823
1-(3,4-dimethoxyphenyl)-3-piperidin-4-yloxypropan-1-one
CID 116572273
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 2-(cyclohexanecarbonylamino)acetate
CID 7807666
1-(4-chloro-3-methoxyphenyl)-2-piperidin-4-yloxyethanone
CID 116571152
N-[amino-(4-ethoxy-3-methoxyphenyl)methylidene]piperidine-4-carboxamide
CID 142338278
[2-(3,4-dimethylphenyl)-2-oxoethyl] cyclobutanecarboxylate
CID 2418966
[2-(6-methoxynaphthalen-2-yl)-2-oxoethyl] cyclobutanecarboxylate
CID 23856260
1-cyclopropyl-3-(3,4-dimethoxyphenyl)propane-1,3-dione
CID 55204524
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-methoxybenzoate
CID 2510229
[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 1-(5-carbamoyl-2-pyridinyl)piperidine-4-carboxylate
CID 24657763
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-ethoxy-3-methoxybenzoate
CID 7811094
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-cyanobenzoate
CID 2592323

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dimethoxyphenyl)-2-oxoethyl] piperidine-4-carboxylate?
The IUPAC name of [2-(3,4-dimethoxyphenyl)-2-oxoethyl] piperidine-4-carboxylate (CID 174964194) is [2-(3,4-dimethoxyphenyl)-2-oxoethyl] piperidine-4-carboxylate.
What is the SMILES notation for [2-(3,4-dimethoxyphenyl)-2-oxoethyl] piperidine-4-carboxylate?
The canonical SMILES for [2-(3,4-dimethoxyphenyl)-2-oxoethyl] piperidine-4-carboxylate is COc1ccc(C(=O)COC(=O)C2CCNCC2)cc1OC.
What is the InChIKey of [2-(3,4-dimethoxyphenyl)-2-oxoethyl] piperidine-4-carboxylate?
The InChIKey is AEGBIFIVYFSTED-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO5/c1-20-14-4-3-12(9-15(14)21-2)13(18)10-22-16(19)11-5-7-17-8-6-11/h3-4,9,11,17H,5-8,10H2,1-2H3.
What are the key properties of [2-(3,4-dimethoxyphenyl)-2-oxoethyl] piperidine-4-carboxylate?
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] piperidine-4-carboxylate has a molecular weight of 307.35 g/mol, XLogP of 1.43, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dimethoxyphenyl)-2-oxoethyl] piperidine-4-carboxylate is sourced from PubChem (CID 174964194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).