methyl 2-[(2R,4S,5S,6S)-4-hydroxy-5-methyl-6-(4-methylphenyl)piperidin-2-yl]acetate

C16H23NO3 — CID 118712019

IUPACmethyl 2-[(2R,4S,5S,6S)-4-hydroxy-5-methyl-6-(4-methylphenyl)piperidin-2-yl]acetate
SMILESCOC(=O)C[C@H]1C[C@H](O)[C@@H](C)[C@@H](c2ccc(C)cc2)N1
InChIInChI=1S/C16H23NO3/c1-10-4-6-12(7-5-10)16-11(2)14(18)8-13(17-16)9-15(19)20-3/h4-7,11,13-14,16-18H,8-9H2,1-3H3/t11-,13-,14+,16+/m1/s1
InChIKeyWMKOGBGUOMSNEU-UYHMYPTGSA-N
MW277.36 g/mol
LogP1.96
Rot. Bonds3

About methyl 2-[(2R,4S,5S,6S)-4-hydroxy-5-methyl-6-(4-methylphenyl)piperidin-2-yl]acetate

methyl 2-[(2R,4S,5S,6S)-4-hydroxy-5-methyl-6-(4-methylphenyl)piperidin-2-yl]acetate (PubChem CID 118712019) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is methyl 2-[(2R,4S,5S,6S)-4-hydroxy-5-methyl-6-(4-methylphenyl)piperidin-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2R,4S,5S,6S)-4-hydroxy-5-methyl-6-(4-methylphenyl)piperidin-2-yl]acetate
PubChem CID118712019
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Namemethyl 2-[(2R,4S,5S,6S)-4-hydroxy-5-methyl-6-(4-methylphenyl)piperidin-2-yl]acetate
SMILESCOC(=O)C[C@H]1C[C@H](O)[C@@H](C)[C@@H](c2ccc(C)cc2)N1
InChIInChI=1S/C16H23NO3/c1-10-4-6-12(7-5-10)16-11(2)14(18)8-13(17-16)9-15(19)20-3/h4-7,11,13-14,16-18H,8-9H2,1-3H3/t11-,13-,14+,16+/m1/s1
InChIKeyWMKOGBGUOMSNEU-UYHMYPTGSA-N
XLogP1.96
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2R,4S,5S,6S)-4-hydroxy-5-methyl-6-(4-methylphenyl)piperidin-2-yl]acetate?
The IUPAC name of methyl 2-[(2R,4S,5S,6S)-4-hydroxy-5-methyl-6-(4-methylphenyl)piperidin-2-yl]acetate (CID 118712019) is methyl 2-[(2R,4S,5S,6S)-4-hydroxy-5-methyl-6-(4-methylphenyl)piperidin-2-yl]acetate.
What is the SMILES notation for methyl 2-[(2R,4S,5S,6S)-4-hydroxy-5-methyl-6-(4-methylphenyl)piperidin-2-yl]acetate?
The canonical SMILES for methyl 2-[(2R,4S,5S,6S)-4-hydroxy-5-methyl-6-(4-methylphenyl)piperidin-2-yl]acetate is COC(=O)C[C@H]1C[C@H](O)[C@@H](C)[C@@H](c2ccc(C)cc2)N1.
What is the InChIKey of methyl 2-[(2R,4S,5S,6S)-4-hydroxy-5-methyl-6-(4-methylphenyl)piperidin-2-yl]acetate?
The InChIKey is WMKOGBGUOMSNEU-UYHMYPTGSA-N. The full InChI is InChI=1S/C16H23NO3/c1-10-4-6-12(7-5-10)16-11(2)14(18)8-13(17-16)9-15(19)20-3/h4-7,11,13-14,16-18H,8-9H2,1-3H3/t11-,13-,14+,16+/m1/s1.
What are the key properties of methyl 2-[(2R,4S,5S,6S)-4-hydroxy-5-methyl-6-(4-methylphenyl)piperidin-2-yl]acetate?
methyl 2-[(2R,4S,5S,6S)-4-hydroxy-5-methyl-6-(4-methylphenyl)piperidin-2-yl]acetate has a molecular weight of 277.36 g/mol, XLogP of 1.96, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2R,4S,5S,6S)-4-hydroxy-5-methyl-6-(4-methylphenyl)piperidin-2-yl]acetate is sourced from PubChem (CID 118712019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).