methyl (2S)-2-[(3R)-3-methylpiperidin-1-yl]-2-phenylpropanoate

C16H23NO2 — CID 97034679

IUPACmethyl (2S)-2-[(3R)-3-methylpiperidin-1-yl]-2-phenylpropanoate
SMILESCOC(=O)[C@](C)(c1ccccc1)N1CCC[C@@H](C)C1
InChIInChI=1S/C16H23NO2/c1-13-8-7-11-17(12-13)16(2,15(18)19-3)14-9-5-4-6-10-14/h4-6,9-10,13H,7-8,11-12H2,1-3H3/t13-,16+/m1/s1
InChIKeyHWRSLXQXYZTRKB-CJNGLKHVSA-N
MW261.37 g/mol
LogP2.81
Rot. Bonds3

About methyl (2S)-2-[(3R)-3-methylpiperidin-1-yl]-2-phenylpropanoate

methyl (2S)-2-[(3R)-3-methylpiperidin-1-yl]-2-phenylpropanoate (PubChem CID 97034679) has the molecular formula C16H23NO2 and a molecular weight of 261.37 g/mol. Its IUPAC name is methyl (2S)-2-[(3R)-3-methylpiperidin-1-yl]-2-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(3R)-3-methylpiperidin-1-yl]-2-phenylpropanoate
PubChem CID97034679
Molecular FormulaC16H23NO2
Molecular Weight261.37 g/mol
Exact Mass261.17
IUPAC Namemethyl (2S)-2-[(3R)-3-methylpiperidin-1-yl]-2-phenylpropanoate
SMILESCOC(=O)[C@](C)(c1ccccc1)N1CCC[C@@H](C)C1
InChIInChI=1S/C16H23NO2/c1-13-8-7-11-17(12-13)16(2,15(18)19-3)14-9-5-4-6-10-14/h4-6,9-10,13H,7-8,11-12H2,1-3H3/t13-,16+/m1/s1
InChIKeyHWRSLXQXYZTRKB-CJNGLKHVSA-N
XLogP2.81
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 ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (2S)-2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-phenylpropanoate
CID 97034680
3-hydroxy-N-[2-methyl-2-(3-methylpiperidin-1-yl)propyl]-3-phenylbutanamide
CID 110025007
2-(3-methylazetidin-1-yl)-2-phenylpropanoic acid
CID 79695383
methyl 2,2-diphenyl-2-pyrrolidin-1-ylacetate
CID 90989848
methyl (2S)-2-methyl-2-[(3S)-3-methylpiperidin-1-yl]butanoate
CID 51698816
2-methyl-3-(3-methylpiperidin-1-yl)-2-phenylpropanoic acid
CID 62271359
N-(1-amino-2-phenylpropan-2-yl)-3-methylpiperidine-1-carboxamide
CID 105060539
3-hydroxy-N-[2-(3-methylpiperidin-1-yl)ethyl]-3-phenylbutanamide
CID 110024824
2-phenyl-2-piperidin-1-ylpropanoic acid
CID 43803809
3-(2-chlorophenyl)-2-methyl-2-(3-methylpiperidin-1-yl)propanoic acid
CID 84752355
2-(3-aminopyrrolidin-1-yl)-2-phenylpropanoic acid
CID 115000736
methyl 2-cyclopropyl-2-phenylpropanoate
CID 131845988

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(3R)-3-methylpiperidin-1-yl]-2-phenylpropanoate?
The IUPAC name of methyl (2S)-2-[(3R)-3-methylpiperidin-1-yl]-2-phenylpropanoate (CID 97034679) is methyl (2S)-2-[(3R)-3-methylpiperidin-1-yl]-2-phenylpropanoate.
What is the SMILES notation for methyl (2S)-2-[(3R)-3-methylpiperidin-1-yl]-2-phenylpropanoate?
The canonical SMILES for methyl (2S)-2-[(3R)-3-methylpiperidin-1-yl]-2-phenylpropanoate is COC(=O)[C@](C)(c1ccccc1)N1CCC[C@@H](C)C1.
What is the InChIKey of methyl (2S)-2-[(3R)-3-methylpiperidin-1-yl]-2-phenylpropanoate?
The InChIKey is HWRSLXQXYZTRKB-CJNGLKHVSA-N. The full InChI is InChI=1S/C16H23NO2/c1-13-8-7-11-17(12-13)16(2,15(18)19-3)14-9-5-4-6-10-14/h4-6,9-10,13H,7-8,11-12H2,1-3H3/t13-,16+/m1/s1.
What are the key properties of methyl (2S)-2-[(3R)-3-methylpiperidin-1-yl]-2-phenylpropanoate?
methyl (2S)-2-[(3R)-3-methylpiperidin-1-yl]-2-phenylpropanoate has a molecular weight of 261.37 g/mol, XLogP of 2.81, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(3R)-3-methylpiperidin-1-yl]-2-phenylpropanoate is sourced from PubChem (CID 97034679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).