[(2R)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]propan-2-yl] 3,4,5-trimethoxybenzoate

C20H31NO5 — CID 6549568

IUPAC[(2R)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]propan-2-yl] 3,4,5-trimethoxybenzoate
SMILESCOc1cc(C(=O)O[C@H](C)CN2[C@H](C)CCC[C@H]2C)cc(OC)c1OC
InChIInChI=1S/C20H31NO5/c1-13-8-7-9-14(2)21(13)12-15(3)26-20(22)16-10-17(23-4)19(25-6)18(11-16)24-5/h10-11,13-15H,7-9,12H2,1-6H3/t13-,14-,15-/m1/s1
InChIKeyIFISOMHXZPOZTF-RBSFLKMASA-N
MW365.47 g/mol
LogP3.52
Rot. Bonds7

About [(2R)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]propan-2-yl] 3,4,5-trimethoxybenzoate

[(2R)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]propan-2-yl] 3,4,5-trimethoxybenzoate (PubChem CID 6549568) has the molecular formula C20H31NO5 and a molecular weight of 365.47 g/mol. Its IUPAC name is [(2R)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]propan-2-yl] 3,4,5-trimethoxybenzoate.

Molecular Properties

Compound Name[(2R)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]propan-2-yl] 3,4,5-trimethoxybenzoate
PubChem CID6549568
Molecular FormulaC20H31NO5
Molecular Weight365.47 g/mol
Exact Mass365.22
IUPAC Name[(2R)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]propan-2-yl] 3,4,5-trimethoxybenzoate
SMILESCOc1cc(C(=O)O[C@H](C)CN2[C@H](C)CCC[C@H]2C)cc(OC)c1OC
InChIInChI=1S/C20H31NO5/c1-13-8-7-9-14(2)21(13)12-15(3)26-20(22)16-10-17(23-4)19(25-6)18(11-16)24-5/h10-11,13-15H,7-9,12H2,1-6H3/t13-,14-,15-/m1/s1
InChIKeyIFISOMHXZPOZTF-RBSFLKMASA-N
XLogP3.52
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.47
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(2R)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]propan-2-yl] 3,4,5-trimethoxybenzoate with MolForge

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Related Compounds

[(2S)-1-pyrrolidin-1-ylpropan-2-yl] 3,4,5-trimethoxybenzoate
CID 937091
[(2R)-1-[(2R,6R)-2,6-dimethylpiperidin-1-ium-1-yl]propan-2-yl] 3,4,5-trimethoxybenzoate
CID 6556369
1-(2,6-dimethylpiperidin-1-yl)propan-2-yl 2-methoxybenzoate
CID 3954473
[(2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]propan-2-yl] 4-methylbenzoate
CID 11870139
[(2R)-1-morpholin-4-ylpropan-2-yl] 3,4,5-trimethoxybenzoate
CID 844388
1-(2,6-dimethylpiperidin-1-yl)propan-2-yl 3-bromobenzoate;hydrochloride
CID 24761391
[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 3,4,5-trimethoxybenzoate
CID 7788862
1-(2,6-dimethylpiperidin-1-yl)propan-2-yl 2-chlorobenzoate
CID 4139253
[(2R)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propan-2-yl] 2-bromobenzoate
CID 7066422
1-(4-methylpiperazin-1-ium-1-yl)propan-2-yl 3,4,5-trimethoxybenzoate chloride
CID 44661988
[(2R)-1-amino-1-oxopropan-2-yl] 3,4,5-trimethoxybenzoate
CID 2572150
[(2S)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 4-ethoxy-3-methoxybenzoate
CID 7416204

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]propan-2-yl] 3,4,5-trimethoxybenzoate?
The IUPAC name of [(2R)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]propan-2-yl] 3,4,5-trimethoxybenzoate (CID 6549568) is [(2R)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]propan-2-yl] 3,4,5-trimethoxybenzoate.
What is the SMILES notation for [(2R)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]propan-2-yl] 3,4,5-trimethoxybenzoate?
The canonical SMILES for [(2R)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]propan-2-yl] 3,4,5-trimethoxybenzoate is COc1cc(C(=O)O[C@H](C)CN2[C@H](C)CCC[C@H]2C)cc(OC)c1OC.
What is the InChIKey of [(2R)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]propan-2-yl] 3,4,5-trimethoxybenzoate?
The InChIKey is IFISOMHXZPOZTF-RBSFLKMASA-N. The full InChI is InChI=1S/C20H31NO5/c1-13-8-7-9-14(2)21(13)12-15(3)26-20(22)16-10-17(23-4)19(25-6)18(11-16)24-5/h10-11,13-15H,7-9,12H2,1-6H3/t13-,14-,15-/m1/s1.
What are the key properties of [(2R)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]propan-2-yl] 3,4,5-trimethoxybenzoate?
[(2R)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]propan-2-yl] 3,4,5-trimethoxybenzoate has a molecular weight of 365.47 g/mol, XLogP of 3.52, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]propan-2-yl] 3,4,5-trimethoxybenzoate is sourced from PubChem (CID 6549568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).