[(2R,4R,5S)-1,2,5-trimethylpiperidin-4-yl] 4-methoxybenzoate

C16H23NO3 — CID 6545649

IUPAC[(2R,4R,5S)-1,2,5-trimethylpiperidin-4-yl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)O[C@@H]2C[C@@H](C)N(C)C[C@@H]2C)cc1
InChIInChI=1S/C16H23NO3/c1-11-10-17(3)12(2)9-15(11)20-16(18)13-5-7-14(19-4)8-6-13/h5-8,11-12,15H,9-10H2,1-4H3/t11-,12+,15+/m0/s1
InChIKeyDXLIAGZRNHJCQN-YWPYICTPSA-N
MW277.36 g/mol
LogP2.58
Rot. Bonds3

About [(2R,4R,5S)-1,2,5-trimethylpiperidin-4-yl] 4-methoxybenzoate

[(2R,4R,5S)-1,2,5-trimethylpiperidin-4-yl] 4-methoxybenzoate (PubChem CID 6545649) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is [(2R,4R,5S)-1,2,5-trimethylpiperidin-4-yl] 4-methoxybenzoate.

Molecular Properties

Compound Name[(2R,4R,5S)-1,2,5-trimethylpiperidin-4-yl] 4-methoxybenzoate
PubChem CID6545649
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name[(2R,4R,5S)-1,2,5-trimethylpiperidin-4-yl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)O[C@@H]2C[C@@H](C)N(C)C[C@@H]2C)cc1
InChIInChI=1S/C16H23NO3/c1-11-10-17(3)12(2)9-15(11)20-16(18)13-5-7-14(19-4)8-6-13/h5-8,11-12,15H,9-10H2,1-4H3/t11-,12+,15+/m0/s1
InChIKeyDXLIAGZRNHJCQN-YWPYICTPSA-N
XLogP2.58
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(2R,4R,5R)-1,2,5-trimethylpiperidin-4-yl] 2-methoxybenzoate
CID 7065948
[(2S,4S,5R)-1,2,5-trimethylpiperidin-4-yl] 2-chlorobenzoate
CID 7065938
[(2R,4S,5R)-1,2,5-trimethylpiperidin-4-yl] 2-chlorobenzoate
CID 7065936
[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl] 4-methoxybenzoate
CID 11817452
[(3aR,6aR)-6-(4-methoxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-methoxybenzoate;ethane
CID 123797725
1-azoniabicyclo[2.2.2]octan-3-yl 4-methoxybenzoate
CID 3637197
(4-methoxyphenyl)-(2-methylaziridin-1-yl)methanone
CID 11194838
[(2R,4R,5R)-2,5-dimethyl-1-propan-2-ylpiperidin-4-yl] benzoate
CID 685743
(2,5-dimethyl-1-propan-2-ylpiperidin-4-yl) benzoate
CID 586831
[(3S,3aS,6S,6aS)-6-(4-methoxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-hydroxybenzoate
CID 70973267
1-(4-methoxyphenyl)-N-[(2R,4R,5S)-1,2,5-trimethylpiperidin-4-yl]methanimine
CID 6542741
4-methoxy-N-[(4S,7R,8R)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide
CID 54632563

Frequently Asked Questions

What is the IUPAC name of [(2R,4R,5S)-1,2,5-trimethylpiperidin-4-yl] 4-methoxybenzoate?
The IUPAC name of [(2R,4R,5S)-1,2,5-trimethylpiperidin-4-yl] 4-methoxybenzoate (CID 6545649) is [(2R,4R,5S)-1,2,5-trimethylpiperidin-4-yl] 4-methoxybenzoate.
What is the SMILES notation for [(2R,4R,5S)-1,2,5-trimethylpiperidin-4-yl] 4-methoxybenzoate?
The canonical SMILES for [(2R,4R,5S)-1,2,5-trimethylpiperidin-4-yl] 4-methoxybenzoate is COc1ccc(C(=O)O[C@@H]2C[C@@H](C)N(C)C[C@@H]2C)cc1.
What is the InChIKey of [(2R,4R,5S)-1,2,5-trimethylpiperidin-4-yl] 4-methoxybenzoate?
The InChIKey is DXLIAGZRNHJCQN-YWPYICTPSA-N. The full InChI is InChI=1S/C16H23NO3/c1-11-10-17(3)12(2)9-15(11)20-16(18)13-5-7-14(19-4)8-6-13/h5-8,11-12,15H,9-10H2,1-4H3/t11-,12+,15+/m0/s1.
What are the key properties of [(2R,4R,5S)-1,2,5-trimethylpiperidin-4-yl] 4-methoxybenzoate?
[(2R,4R,5S)-1,2,5-trimethylpiperidin-4-yl] 4-methoxybenzoate has a molecular weight of 277.36 g/mol, XLogP of 2.58, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4R,5S)-1,2,5-trimethylpiperidin-4-yl] 4-methoxybenzoate is sourced from PubChem (CID 6545649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).