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

C15H21NO3 — CID 118712017

IUPACmethyl 2-[(2S,4R,5R,6R)-4-hydroxy-5-methyl-6-phenylpiperidin-2-yl]acetate
SMILESCOC(=O)C[C@@H]1C[C@@H](O)[C@H](C)[C@H](c2ccccc2)N1
InChIInChI=1S/C15H21NO3/c1-10-13(17)8-12(9-14(18)19-2)16-15(10)11-6-4-3-5-7-11/h3-7,10,12-13,15-17H,8-9H2,1-2H3/t10-,12-,13+,15+/m0/s1
InChIKeyBJUVBIXENGXNQF-MUYACECFSA-N
MW263.34 g/mol
LogP1.65
Rot. Bonds3

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

methyl 2-[(2S,4R,5R,6R)-4-hydroxy-5-methyl-6-phenylpiperidin-2-yl]acetate (PubChem CID 118712017) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is methyl 2-[(2S,4R,5R,6R)-4-hydroxy-5-methyl-6-phenylpiperidin-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2S,4R,5R,6R)-4-hydroxy-5-methyl-6-phenylpiperidin-2-yl]acetate
PubChem CID118712017
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Namemethyl 2-[(2S,4R,5R,6R)-4-hydroxy-5-methyl-6-phenylpiperidin-2-yl]acetate
SMILESCOC(=O)C[C@@H]1C[C@@H](O)[C@H](C)[C@H](c2ccccc2)N1
InChIInChI=1S/C15H21NO3/c1-10-13(17)8-12(9-14(18)19-2)16-15(10)11-6-4-3-5-7-11/h3-7,10,12-13,15-17H,8-9H2,1-2H3/t10-,12-,13+,15+/m0/s1
InChIKeyBJUVBIXENGXNQF-MUYACECFSA-N
XLogP1.65
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2S,4R,5R,6R)-4-hydroxy-5-methyl-6-phenylpiperidin-2-yl]acetate?
The IUPAC name of methyl 2-[(2S,4R,5R,6R)-4-hydroxy-5-methyl-6-phenylpiperidin-2-yl]acetate (CID 118712017) is methyl 2-[(2S,4R,5R,6R)-4-hydroxy-5-methyl-6-phenylpiperidin-2-yl]acetate.
What is the SMILES notation for methyl 2-[(2S,4R,5R,6R)-4-hydroxy-5-methyl-6-phenylpiperidin-2-yl]acetate?
The canonical SMILES for methyl 2-[(2S,4R,5R,6R)-4-hydroxy-5-methyl-6-phenylpiperidin-2-yl]acetate is COC(=O)C[C@@H]1C[C@@H](O)[C@H](C)[C@H](c2ccccc2)N1.
What is the InChIKey of methyl 2-[(2S,4R,5R,6R)-4-hydroxy-5-methyl-6-phenylpiperidin-2-yl]acetate?
The InChIKey is BJUVBIXENGXNQF-MUYACECFSA-N. The full InChI is InChI=1S/C15H21NO3/c1-10-13(17)8-12(9-14(18)19-2)16-15(10)11-6-4-3-5-7-11/h3-7,10,12-13,15-17H,8-9H2,1-2H3/t10-,12-,13+,15+/m0/s1.
What are the key properties of methyl 2-[(2S,4R,5R,6R)-4-hydroxy-5-methyl-6-phenylpiperidin-2-yl]acetate?
methyl 2-[(2S,4R,5R,6R)-4-hydroxy-5-methyl-6-phenylpiperidin-2-yl]acetate has a molecular weight of 263.34 g/mol, XLogP of 1.65, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2S,4R,5R,6R)-4-hydroxy-5-methyl-6-phenylpiperidin-2-yl]acetate is sourced from PubChem (CID 118712017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).