methyl (2S)-2-(4-methylphenyl)-2-[(2S)-1-methylpiperidin-2-yl]acetate

C16H23NO2 — CID 100959760

IUPACmethyl (2S)-2-(4-methylphenyl)-2-[(2S)-1-methylpiperidin-2-yl]acetate
SMILESCOC(=O)[C@@H](c1ccc(C)cc1)[C@@H]1CCCCN1C
InChIInChI=1S/C16H23NO2/c1-12-7-9-13(10-8-12)15(16(18)19-3)14-6-4-5-11-17(14)2/h7-10,14-15H,4-6,11H2,1-3H3/t14-,15-/m0/s1
InChIKeyAICCINZULIOEGV-GJZGRUSLSA-N
MW261.37 g/mol
LogP2.74
Rot. Bonds3

About methyl (2S)-2-(4-methylphenyl)-2-[(2S)-1-methylpiperidin-2-yl]acetate

methyl (2S)-2-(4-methylphenyl)-2-[(2S)-1-methylpiperidin-2-yl]acetate (PubChem CID 100959760) has the molecular formula C16H23NO2 and a molecular weight of 261.37 g/mol. Its IUPAC name is methyl (2S)-2-(4-methylphenyl)-2-[(2S)-1-methylpiperidin-2-yl]acetate.

Molecular Properties

Compound Namemethyl (2S)-2-(4-methylphenyl)-2-[(2S)-1-methylpiperidin-2-yl]acetate
PubChem CID100959760
Molecular FormulaC16H23NO2
Molecular Weight261.37 g/mol
Exact Mass261.17
IUPAC Namemethyl (2S)-2-(4-methylphenyl)-2-[(2S)-1-methylpiperidin-2-yl]acetate
SMILESCOC(=O)[C@@H](c1ccc(C)cc1)[C@@H]1CCCCN1C
InChIInChI=1S/C16H23NO2/c1-12-7-9-13(10-8-12)15(16(18)19-3)14-6-4-5-11-17(14)2/h7-10,14-15H,4-6,11H2,1-3H3/t14-,15-/m0/s1
InChIKeyAICCINZULIOEGV-GJZGRUSLSA-N
XLogP2.74
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-(1-tert-butylpiperidin-2-yl)-2-phenylacetate
CID 59825361
tert-butyl (2S)-2-[(1S)-2-methoxy-2-oxo-1-phenylethyl]piperidine-1-carboxylate
CID 11067588
(2S)-2-(4-methylphenyl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]acetic acid
CID 169028130
methyl (2R)-2-cyclohexyl-2-(4-hydroxyphenyl)acetate
CID 125106455
methyl (2R)-2-cyclopentyl-2-(4-fluorophenyl)acetate
CID 124640320
phosphonooxymethyl 2-(2-methoxy-2-oxo-1-phenylethyl)piperidine-1-carboxylate
CID 71244658
methyl (2R)-2-(4-chlorophenyl)-2-cycloheptylacetate
CID 15317241
methyl (2R)-2-phenyl-2-[(2R)-1-(pyridin-3-ylmethyl)piperidin-2-yl]acetate
CID 52943482
methyl (2R)-2-[(2R)-1-[(4-methoxyphenyl)methyl]piperidin-2-yl]-2-phenylacetate
CID 52942312
tert-butyl (2R)-2-cyclopentyl-2-(4-methylphenyl)acetate
CID 129363718
methyl (2R)-2-phenyl-2-[(2R)-1-(thiophen-2-ylmethyl)piperidin-2-yl]acetate
CID 52945836
methyl (2R)-2-phenyl-2-[(2R)-1-(pyridin-2-ylmethyl)piperidin-2-yl]acetate
CID 52943483

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(4-methylphenyl)-2-[(2S)-1-methylpiperidin-2-yl]acetate?
The IUPAC name of methyl (2S)-2-(4-methylphenyl)-2-[(2S)-1-methylpiperidin-2-yl]acetate (CID 100959760) is methyl (2S)-2-(4-methylphenyl)-2-[(2S)-1-methylpiperidin-2-yl]acetate.
What is the SMILES notation for methyl (2S)-2-(4-methylphenyl)-2-[(2S)-1-methylpiperidin-2-yl]acetate?
The canonical SMILES for methyl (2S)-2-(4-methylphenyl)-2-[(2S)-1-methylpiperidin-2-yl]acetate is COC(=O)[C@@H](c1ccc(C)cc1)[C@@H]1CCCCN1C.
What is the InChIKey of methyl (2S)-2-(4-methylphenyl)-2-[(2S)-1-methylpiperidin-2-yl]acetate?
The InChIKey is AICCINZULIOEGV-GJZGRUSLSA-N. The full InChI is InChI=1S/C16H23NO2/c1-12-7-9-13(10-8-12)15(16(18)19-3)14-6-4-5-11-17(14)2/h7-10,14-15H,4-6,11H2,1-3H3/t14-,15-/m0/s1.
What are the key properties of methyl (2S)-2-(4-methylphenyl)-2-[(2S)-1-methylpiperidin-2-yl]acetate?
methyl (2S)-2-(4-methylphenyl)-2-[(2S)-1-methylpiperidin-2-yl]acetate has a molecular weight of 261.37 g/mol, XLogP of 2.74, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(4-methylphenyl)-2-[(2S)-1-methylpiperidin-2-yl]acetate is sourced from PubChem (CID 100959760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).