methyl (2S)-2-(4-methoxyphenyl)-2-[(2S)-piperidin-1-ium-2-yl]acetate

C15H22NO3+ — CID 101024094

IUPACmethyl (2S)-2-(4-methoxyphenyl)-2-[(2S)-piperidin-1-ium-2-yl]acetate
SMILESCOC(=O)[C@@H](c1ccc(OC)cc1)[C@@H]1CCCC[NH2+]1
InChIInChI=1S/C15H21NO3/c1-18-12-8-6-11(7-9-12)14(15(17)19-2)13-5-3-4-10-16-13/h6-9,13-14,16H,3-5,10H2,1-2H3/p+1/t13-,14-/m0/s1
InChIKeyFCAMCDYOMMHOJE-KBPBESRZSA-O
MW264.34 g/mol
LogP1.07
Rot. Bonds4

About methyl (2S)-2-(4-methoxyphenyl)-2-[(2S)-piperidin-1-ium-2-yl]acetate

methyl (2S)-2-(4-methoxyphenyl)-2-[(2S)-piperidin-1-ium-2-yl]acetate (PubChem CID 101024094) has the molecular formula C15H22NO3+ and a molecular weight of 264.34 g/mol. Its IUPAC name is methyl (2S)-2-(4-methoxyphenyl)-2-[(2S)-piperidin-1-ium-2-yl]acetate.

Molecular Properties

Compound Namemethyl (2S)-2-(4-methoxyphenyl)-2-[(2S)-piperidin-1-ium-2-yl]acetate
PubChem CID101024094
Molecular FormulaC15H22NO3+
Molecular Weight264.34 g/mol
Exact Mass264.16
IUPAC Namemethyl (2S)-2-(4-methoxyphenyl)-2-[(2S)-piperidin-1-ium-2-yl]acetate
SMILESCOC(=O)[C@@H](c1ccc(OC)cc1)[C@@H]1CCCC[NH2+]1
InChIInChI=1S/C15H21NO3/c1-18-12-8-6-11(7-9-12)14(15(17)19-2)13-5-3-4-10-16-13/h6-9,13-14,16H,3-5,10H2,1-2H3/p+1/t13-,14-/m0/s1
InChIKeyFCAMCDYOMMHOJE-KBPBESRZSA-O
XLogP1.07
TPSA52.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.34
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (2R)-2-(4-methoxyphenyl)-2-[(2R)-piperidin-1-ium-2-yl]acetate
CID 101024095
methyl (2R)-2-(4-methoxyphenyl)-2-[(2R)-piperidin-2-yl]acetate
CID 10587632
methyl (2R)-2-(4-methoxyphenyl)-2-[(2S)-oxolan-2-yl]acetate
CID 135058981
methyl (2S,3R)-2,3-dihydroxy-3-(4-methoxyphenyl)propanoate
CID 11042413
methyl (2R)-2-(4-chlorophenyl)-2-cycloheptylacetate
CID 15317241
methyl (2R)-2-[(2R)-1-[(4-methoxyphenyl)methyl]piperidin-2-yl]-2-phenylacetate
CID 52942312
2,2,2-trichloroethyl 2-cycloheptyl-2-(4-methoxyphenyl)acetate
CID 132507385
methyl (2R)-2-cyclopentyl-2-(4-fluorophenyl)acetate
CID 124640320
methyl (2R)-2-cyclohexyl-2-(4-hydroxyphenyl)acetate
CID 125106455
N-cyclopentyl-2-(4-methoxyphenyl)-3-methylbutanamide
CID 110316904
N-cyclohexyl-2-(4-methoxyphenyl)-2-piperidin-1-ylacetamide
CID 4586625
dimethyl 2-[(S)-(4-methoxyphenyl)-[(1S)-2-oxocyclopentyl]methyl]propanedioate
CID 71500504

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(4-methoxyphenyl)-2-[(2S)-piperidin-1-ium-2-yl]acetate?
The IUPAC name of methyl (2S)-2-(4-methoxyphenyl)-2-[(2S)-piperidin-1-ium-2-yl]acetate (CID 101024094) is methyl (2S)-2-(4-methoxyphenyl)-2-[(2S)-piperidin-1-ium-2-yl]acetate.
What is the SMILES notation for methyl (2S)-2-(4-methoxyphenyl)-2-[(2S)-piperidin-1-ium-2-yl]acetate?
The canonical SMILES for methyl (2S)-2-(4-methoxyphenyl)-2-[(2S)-piperidin-1-ium-2-yl]acetate is COC(=O)[C@@H](c1ccc(OC)cc1)[C@@H]1CCCC[NH2+]1.
What is the InChIKey of methyl (2S)-2-(4-methoxyphenyl)-2-[(2S)-piperidin-1-ium-2-yl]acetate?
The InChIKey is FCAMCDYOMMHOJE-KBPBESRZSA-O. The full InChI is InChI=1S/C15H21NO3/c1-18-12-8-6-11(7-9-12)14(15(17)19-2)13-5-3-4-10-16-13/h6-9,13-14,16H,3-5,10H2,1-2H3/p+1/t13-,14-/m0/s1.
What are the key properties of methyl (2S)-2-(4-methoxyphenyl)-2-[(2S)-piperidin-1-ium-2-yl]acetate?
methyl (2S)-2-(4-methoxyphenyl)-2-[(2S)-piperidin-1-ium-2-yl]acetate has a molecular weight of 264.34 g/mol, XLogP of 1.07, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(4-methoxyphenyl)-2-[(2S)-piperidin-1-ium-2-yl]acetate is sourced from PubChem (CID 101024094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).