1-(2,6-dimethylpiperidin-1-yl)propan-2-yl 2-methoxybenzoate

C18H27NO3 — CID 3954473

IUPAC1-(2,6-dimethylpiperidin-1-yl)propan-2-yl 2-methoxybenzoate
SMILESCOc1ccccc1C(=O)OC(C)CN1C(C)CCCC1C
InChIInChI=1S/C18H27NO3/c1-13-8-7-9-14(2)19(13)12-15(3)22-18(20)16-10-5-6-11-17(16)21-4/h5-6,10-11,13-15H,7-9,12H2,1-4H3
InChIKeyZVTYKPHMXDSQBP-UHFFFAOYSA-N
MW305.42 g/mol
LogP3.50
Rot. Bonds5

About 1-(2,6-dimethylpiperidin-1-yl)propan-2-yl 2-methoxybenzoate

1-(2,6-dimethylpiperidin-1-yl)propan-2-yl 2-methoxybenzoate (PubChem CID 3954473) has the molecular formula C18H27NO3 and a molecular weight of 305.42 g/mol. Its IUPAC name is 1-(2,6-dimethylpiperidin-1-yl)propan-2-yl 2-methoxybenzoate.

Molecular Properties

Compound Name1-(2,6-dimethylpiperidin-1-yl)propan-2-yl 2-methoxybenzoate
PubChem CID3954473
Molecular FormulaC18H27NO3
Molecular Weight305.42 g/mol
Exact Mass305.20
IUPAC Name1-(2,6-dimethylpiperidin-1-yl)propan-2-yl 2-methoxybenzoate
SMILESCOc1ccccc1C(=O)OC(C)CN1C(C)CCCC1C
InChIInChI=1S/C18H27NO3/c1-13-8-7-9-14(2)19(13)12-15(3)22-18(20)16-10-5-6-11-17(16)21-4/h5-6,10-11,13-15H,7-9,12H2,1-4H3
InChIKeyZVTYKPHMXDSQBP-UHFFFAOYSA-N
XLogP3.50
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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-piperidin-1-ylpropan-2-yl 2-methoxybenzoate;hydrochloride
CID 52998166
[(2R)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]propan-2-yl] 3,4,5-trimethoxybenzoate
CID 6549568
[(2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]propan-2-yl] 4-methylbenzoate
CID 11870139
1-piperidin-1-ium-1-ylpropan-2-yl 2-methoxybenzoate
CID 3595856
6-bicyclo[3.1.0]hexanyl-(2-methoxyphenyl)methanone
CID 114962813
[(2S)-1-(4-methylpiperazine-1,4-diium-1-yl)propan-2-yl] 2-methoxybenzoate
CID 6964799
[(2S)-1-pyrrolidin-1-ylpropan-2-yl] 2-chlorobenzoate
CID 755745
[(2S)-1-morpholin-4-ium-4-ylpropan-2-yl] 2-methoxybenzoate
CID 6949317
[(2R)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 2-methoxybenzoate
CID 7485583
1-piperidin-1-ylpropan-2-yl 2-methylbenzoate
CID 2928894

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dimethylpiperidin-1-yl)propan-2-yl 2-methoxybenzoate?
The IUPAC name of 1-(2,6-dimethylpiperidin-1-yl)propan-2-yl 2-methoxybenzoate (CID 3954473) is 1-(2,6-dimethylpiperidin-1-yl)propan-2-yl 2-methoxybenzoate.
What is the SMILES notation for 1-(2,6-dimethylpiperidin-1-yl)propan-2-yl 2-methoxybenzoate?
The canonical SMILES for 1-(2,6-dimethylpiperidin-1-yl)propan-2-yl 2-methoxybenzoate is COc1ccccc1C(=O)OC(C)CN1C(C)CCCC1C.
What is the InChIKey of 1-(2,6-dimethylpiperidin-1-yl)propan-2-yl 2-methoxybenzoate?
The InChIKey is ZVTYKPHMXDSQBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO3/c1-13-8-7-9-14(2)19(13)12-15(3)22-18(20)16-10-5-6-11-17(16)21-4/h5-6,10-11,13-15H,7-9,12H2,1-4H3.
What are the key properties of 1-(2,6-dimethylpiperidin-1-yl)propan-2-yl 2-methoxybenzoate?
1-(2,6-dimethylpiperidin-1-yl)propan-2-yl 2-methoxybenzoate has a molecular weight of 305.42 g/mol, XLogP of 3.50, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dimethylpiperidin-1-yl)propan-2-yl 2-methoxybenzoate is sourced from PubChem (CID 3954473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).