[(2R)-1-piperidin-1-ium-1-ylpropan-2-yl] 3-methylbenzoate

C16H24NO2+ — CID 7279504

IUPAC[(2R)-1-piperidin-1-ium-1-ylpropan-2-yl] 3-methylbenzoate
SMILESCc1cccc(C(=O)O[C@H](C)C[NH+]2CCCCC2)c1
InChIInChI=1S/C16H23NO2/c1-13-7-6-8-15(11-13)16(18)19-14(2)12-17-9-4-3-5-10-17/h6-8,11,14H,3-5,9-10,12H2,1-2H3/p+1/t14-/m1/s1
InChIKeyIMINSZZAJSJCJP-CQSZACIVSA-O
MW262.37 g/mol
LogP1.61
Rot. Bonds4

About [(2R)-1-piperidin-1-ium-1-ylpropan-2-yl] 3-methylbenzoate

[(2R)-1-piperidin-1-ium-1-ylpropan-2-yl] 3-methylbenzoate (PubChem CID 7279504) has the molecular formula C16H24NO2+ and a molecular weight of 262.37 g/mol. Its IUPAC name is [(2R)-1-piperidin-1-ium-1-ylpropan-2-yl] 3-methylbenzoate.

Molecular Properties

Compound Name[(2R)-1-piperidin-1-ium-1-ylpropan-2-yl] 3-methylbenzoate
PubChem CID7279504
Molecular FormulaC16H24NO2+
Molecular Weight262.37 g/mol
Exact Mass262.18
IUPAC Name[(2R)-1-piperidin-1-ium-1-ylpropan-2-yl] 3-methylbenzoate
SMILESCc1cccc(C(=O)O[C@H](C)C[NH+]2CCCCC2)c1
InChIInChI=1S/C16H23NO2/c1-13-7-6-8-15(11-13)16(18)19-14(2)12-17-9-4-3-5-10-17/h6-8,11,14H,3-5,9-10,12H2,1-2H3/p+1/t14-/m1/s1
InChIKeyIMINSZZAJSJCJP-CQSZACIVSA-O
XLogP1.61
TPSA30.74 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.37
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[(2S)-1-[(2S,6S)-2,6-dimethylpiperidin-1-ium-1-yl]propan-2-yl] 3-methylbenzoate
CID 11870132
[(2R)-1-(4-methylpiperazine-1,4-diium-1-yl)propan-2-yl] 3-chlorobenzoate
CID 6937720
[(2S)-1-(4-methylpiperazine-1,4-diium-1-yl)propan-2-yl] benzoate
CID 6949803
1-(3-methylbutylamino)propan-2-yl 3-methylbenzoate
CID 82531968
[(2S)-1-pyrrolidin-1-ium-1-ylpropan-2-yl] 2-chlorobenzoate
CID 6937715
1-piperidin-1-ium-1-ylpropan-2-yl furan-2-carboxylate chloride
CID 44658795
1-piperidin-1-ium-1-ylpropan-2-yl 2-methoxybenzoate
CID 3595856
pentadecan-2-yl 3-methylbenzoate
CID 531573
1-piperidin-1-ium-1-ylpropan-2-yl 2,2-diphenylacetate
CID 4683134
[(2R)-1,1,1-trifluoro-3-piperidin-1-ium-1-ylpropan-2-yl] 3-methoxybenzoate
CID 6986991
[(2S)-1,1,1-trifluoro-3-piperidin-1-ium-1-ylpropan-2-yl] 3-fluorobenzoate
CID 6986986
3-methyl-N-(2-piperidin-1-ium-1-ylethyl)benzamide chloride
CID 18532138

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-piperidin-1-ium-1-ylpropan-2-yl] 3-methylbenzoate?
The IUPAC name of [(2R)-1-piperidin-1-ium-1-ylpropan-2-yl] 3-methylbenzoate (CID 7279504) is [(2R)-1-piperidin-1-ium-1-ylpropan-2-yl] 3-methylbenzoate.
What is the SMILES notation for [(2R)-1-piperidin-1-ium-1-ylpropan-2-yl] 3-methylbenzoate?
The canonical SMILES for [(2R)-1-piperidin-1-ium-1-ylpropan-2-yl] 3-methylbenzoate is Cc1cccc(C(=O)O[C@H](C)C[NH+]2CCCCC2)c1.
What is the InChIKey of [(2R)-1-piperidin-1-ium-1-ylpropan-2-yl] 3-methylbenzoate?
The InChIKey is IMINSZZAJSJCJP-CQSZACIVSA-O. The full InChI is InChI=1S/C16H23NO2/c1-13-7-6-8-15(11-13)16(18)19-14(2)12-17-9-4-3-5-10-17/h6-8,11,14H,3-5,9-10,12H2,1-2H3/p+1/t14-/m1/s1.
What are the key properties of [(2R)-1-piperidin-1-ium-1-ylpropan-2-yl] 3-methylbenzoate?
[(2R)-1-piperidin-1-ium-1-ylpropan-2-yl] 3-methylbenzoate has a molecular weight of 262.37 g/mol, XLogP of 1.61, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-piperidin-1-ium-1-ylpropan-2-yl] 3-methylbenzoate is sourced from PubChem (CID 7279504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).