[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)propanoate

C21H31NO6 — CID 7776579

IUPAC[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)propanoate
SMILESCOc1cc(CCC(=O)OCC(=O)N2[C@H](C)CCC[C@@H]2C)cc(OC)c1OC
InChIInChI=1S/C21H31NO6/c1-14-7-6-8-15(2)22(14)19(23)13-28-20(24)10-9-16-11-17(25-3)21(27-5)18(12-16)26-4/h11-12,14-15H,6-10,13H2,1-5H3/t14-,15+
InChIKeyFICVKVUTKIUDIM-GASCZTMLSA-N
MW393.48 g/mol
LogP2.98
Rot. Bonds8

About [2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)propanoate

[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)propanoate (PubChem CID 7776579) has the molecular formula C21H31NO6 and a molecular weight of 393.48 g/mol. Its IUPAC name is [2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)propanoate.

Molecular Properties

Compound Name[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)propanoate
PubChem CID7776579
Molecular FormulaC21H31NO6
Molecular Weight393.48 g/mol
Exact Mass393.22
IUPAC Name[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)propanoate
SMILESCOc1cc(CCC(=O)OCC(=O)N2[C@H](C)CCC[C@@H]2C)cc(OC)c1OC
InChIInChI=1S/C21H31NO6/c1-14-7-6-8-15(2)22(14)19(23)13-28-20(24)10-9-16-11-17(25-3)21(27-5)18(12-16)26-4/h11-12,14-15H,6-10,13H2,1-5H3/t14-,15+
InChIKeyFICVKVUTKIUDIM-GASCZTMLSA-N
XLogP2.98
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.48
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)propanoate with MolForge

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Related Compounds

[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 3,4,5-trimethoxybenzoate
CID 7788862
ethyl 1-[2-[3-(3,4,5-trimethoxyphenyl)propanoyloxy]acetyl]piperidine-4-carboxylate
CID 18272515
[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)propanoate
CID 3937719
[2-(cyclopropylcarbamoylamino)-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)propanoate
CID 8019107
[2-oxo-2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 3-(3,4,5-trimethoxyphenyl)propanoate
CID 7776572
[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 3-(3,4,5-trimethoxyphenyl)propanoate
CID 8019364
propyl 3-(3,4,5-trimethoxyphenyl)propanoate
CID 56929908
[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 3-chloro-4-ethoxy-5-methoxybenzoate
CID 11892412
ethyl 3-(3-amino-4,5-dimethoxyphenyl)propanoate
CID 59324566
[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 3-(3,4,5-trimethoxyphenyl)propanoate
CID 4789897
[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 3-(3,4,5-trimethoxyphenyl)propanoate
CID 2607235
[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 2-(4-bromophenyl)acetate
CID 3558570

Frequently Asked Questions

What is the IUPAC name of [2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)propanoate?
The IUPAC name of [2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)propanoate (CID 7776579) is [2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)propanoate.
What is the SMILES notation for [2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)propanoate?
The canonical SMILES for [2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)propanoate is COc1cc(CCC(=O)OCC(=O)N2[C@H](C)CCC[C@@H]2C)cc(OC)c1OC.
What is the InChIKey of [2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)propanoate?
The InChIKey is FICVKVUTKIUDIM-GASCZTMLSA-N. The full InChI is InChI=1S/C21H31NO6/c1-14-7-6-8-15(2)22(14)19(23)13-28-20(24)10-9-16-11-17(25-3)21(27-5)18(12-16)26-4/h11-12,14-15H,6-10,13H2,1-5H3/t14-,15+.
What are the key properties of [2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)propanoate?
[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)propanoate has a molecular weight of 393.48 g/mol, XLogP of 2.98, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)propanoate is sourced from PubChem (CID 7776579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).