1-piperidin-1-ium-1-ylpropan-2-yl 2-methoxybenzoate

C16H24NO3+ — CID 3595856

IUPAC1-piperidin-1-ium-1-ylpropan-2-yl 2-methoxybenzoate
SMILESCOc1ccccc1C(=O)OC(C)C[NH+]1CCCCC1
InChIInChI=1S/C16H23NO3/c1-13(12-17-10-6-3-7-11-17)20-16(18)14-8-4-5-9-15(14)19-2/h4-5,8-9,13H,3,6-7,10-12H2,1-2H3/p+1
InChIKeyAISGESNXKYSJCM-UHFFFAOYSA-O
MW278.37 g/mol
LogP1.31
Rot. Bonds5

About 1-piperidin-1-ium-1-ylpropan-2-yl 2-methoxybenzoate

1-piperidin-1-ium-1-ylpropan-2-yl 2-methoxybenzoate (PubChem CID 3595856) has the molecular formula C16H24NO3+ and a molecular weight of 278.37 g/mol. Its IUPAC name is 1-piperidin-1-ium-1-ylpropan-2-yl 2-methoxybenzoate.

Molecular Properties

Compound Name1-piperidin-1-ium-1-ylpropan-2-yl 2-methoxybenzoate
PubChem CID3595856
Molecular FormulaC16H24NO3+
Molecular Weight278.37 g/mol
Exact Mass278.18
IUPAC Name1-piperidin-1-ium-1-ylpropan-2-yl 2-methoxybenzoate
SMILESCOc1ccccc1C(=O)OC(C)C[NH+]1CCCCC1
InChIInChI=1S/C16H23NO3/c1-13(12-17-10-6-3-7-11-17)20-16(18)14-8-4-5-9-15(14)19-2/h4-5,8-9,13H,3,6-7,10-12H2,1-2H3/p+1
InChIKeyAISGESNXKYSJCM-UHFFFAOYSA-O
XLogP1.31
TPSA39.97 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.37
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(2S)-1-(4-methylpiperazine-1,4-diium-1-yl)propan-2-yl] 2-methoxybenzoate
CID 6964799
[(2S)-1-morpholin-4-ium-4-ylpropan-2-yl] 2-methoxybenzoate
CID 6949317
[(2S)-1-pyrrolidin-1-ium-1-ylpropan-2-yl] 2-chlorobenzoate
CID 6937715
1-pyrrolidin-1-ium-1-ylpropan-2-yl 2-chlorobenzoate
CID 4139251
[(2R)-1-(4-methylpiperazine-1,4-diium-1-yl)propan-2-yl] 2-fluorobenzoate
CID 6937727
1-piperidin-1-ylpropan-2-yl 2-methoxybenzoate;hydrochloride
CID 52998166
[(2R)-1-(4-methylpiperazine-1,4-diium-1-yl)propan-2-yl] 2-chlorobenzoate
CID 6937718
[(2S)-1-piperidin-1-ium-1-ylpropan-2-yl] furan-2-carboxylate
CID 6949331
1-piperidin-1-ium-1-ylpropan-2-yl 2,2-diphenylacetate
CID 4683134
[(2R)-1-piperidin-1-ium-1-ylpropan-2-yl] 3-methylbenzoate
CID 7279504
1-piperidin-1-ium-1-ylpropan-2-yl furan-2-carboxylate chloride
CID 44658795
1-(2,6-dimethylpiperidin-1-yl)propan-2-yl 2-methoxybenzoate
CID 3954473

Frequently Asked Questions

What is the IUPAC name of 1-piperidin-1-ium-1-ylpropan-2-yl 2-methoxybenzoate?
The IUPAC name of 1-piperidin-1-ium-1-ylpropan-2-yl 2-methoxybenzoate (CID 3595856) is 1-piperidin-1-ium-1-ylpropan-2-yl 2-methoxybenzoate.
What is the SMILES notation for 1-piperidin-1-ium-1-ylpropan-2-yl 2-methoxybenzoate?
The canonical SMILES for 1-piperidin-1-ium-1-ylpropan-2-yl 2-methoxybenzoate is COc1ccccc1C(=O)OC(C)C[NH+]1CCCCC1.
What is the InChIKey of 1-piperidin-1-ium-1-ylpropan-2-yl 2-methoxybenzoate?
The InChIKey is AISGESNXKYSJCM-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H23NO3/c1-13(12-17-10-6-3-7-11-17)20-16(18)14-8-4-5-9-15(14)19-2/h4-5,8-9,13H,3,6-7,10-12H2,1-2H3/p+1.
What are the key properties of 1-piperidin-1-ium-1-ylpropan-2-yl 2-methoxybenzoate?
1-piperidin-1-ium-1-ylpropan-2-yl 2-methoxybenzoate has a molecular weight of 278.37 g/mol, XLogP of 1.31, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-piperidin-1-ium-1-ylpropan-2-yl 2-methoxybenzoate is sourced from PubChem (CID 3595856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).