methyl (2S)-2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-phenylpropanoate

C17H25NO2 — CID 97034680

IUPACmethyl (2S)-2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-phenylpropanoate
SMILESCOC(=O)[C@](C)(c1ccccc1)N1C[C@H](C)C[C@H](C)C1
InChIInChI=1S/C17H25NO2/c1-13-10-14(2)12-18(11-13)17(3,16(19)20-4)15-8-6-5-7-9-15/h5-9,13-14H,10-12H2,1-4H3/t13-,14+,17-/m0/s1
InChIKeyMMRSEEBTACCPCS-VBQJREDUSA-N
MW275.39 g/mol
LogP3.05
Rot. Bonds3

About methyl (2S)-2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-phenylpropanoate

methyl (2S)-2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-phenylpropanoate (PubChem CID 97034680) has the molecular formula C17H25NO2 and a molecular weight of 275.39 g/mol. Its IUPAC name is methyl (2S)-2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-phenylpropanoate
PubChem CID97034680
Molecular FormulaC17H25NO2
Molecular Weight275.39 g/mol
Exact Mass275.19
IUPAC Namemethyl (2S)-2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-phenylpropanoate
SMILESCOC(=O)[C@](C)(c1ccccc1)N1C[C@H](C)C[C@H](C)C1
InChIInChI=1S/C17H25NO2/c1-13-10-14(2)12-18(11-13)17(3,16(19)20-4)15-8-6-5-7-9-15/h5-9,13-14H,10-12H2,1-4H3/t13-,14+,17-/m0/s1
InChIKeyMMRSEEBTACCPCS-VBQJREDUSA-N
XLogP3.05
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (2S)-2-[(3R)-3-methylpiperidin-1-yl]-2-phenylpropanoate
CID 97034679
2-(3-methylazetidin-1-yl)-2-phenylpropanoic acid
CID 79695383
methyl 2-cyclopropyl-2-phenylpropanoate
CID 131845988
methyl 2-hydrazinyl-2-phenylpropanoate
CID 146190262
methyl 2,2-diphenyl-2-pyrrolidin-1-ylacetate
CID 90989848
methyl 2-phenyl-2-[4-[phenyl(pyridin-2-yl)methyl]piperazin-1-yl]propanoate
CID 67662970
methyl 2,2-dibromo-2-phenylacetate
CID 59974916
methyl (2S)-2-methyl-3-[[(1S,2S)-2-methylcyclopropanecarbonyl]amino]-2-phenylpropanoate
CID 100676193
methyl (2R)-2-amino-2-phenylpropanoate;hydrochloride
CID 141027321
methyl 2-methylsulfinyl-2,2-diphenylacetate
CID 68803988
methyl 2-cyclopropyl-2-hydroxy-2-phenylacetate
CID 23323992
1-[(2-methoxy-2-phenylpropyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122124047

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-phenylpropanoate?
The IUPAC name of methyl (2S)-2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-phenylpropanoate (CID 97034680) is methyl (2S)-2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-phenylpropanoate.
What is the SMILES notation for methyl (2S)-2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-phenylpropanoate?
The canonical SMILES for methyl (2S)-2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-phenylpropanoate is COC(=O)[C@](C)(c1ccccc1)N1C[C@H](C)C[C@H](C)C1.
What is the InChIKey of methyl (2S)-2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-phenylpropanoate?
The InChIKey is MMRSEEBTACCPCS-VBQJREDUSA-N. The full InChI is InChI=1S/C17H25NO2/c1-13-10-14(2)12-18(11-13)17(3,16(19)20-4)15-8-6-5-7-9-15/h5-9,13-14H,10-12H2,1-4H3/t13-,14+,17-/m0/s1.
What are the key properties of methyl (2S)-2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-phenylpropanoate?
methyl (2S)-2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-phenylpropanoate has a molecular weight of 275.39 g/mol, XLogP of 3.05, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-phenylpropanoate is sourced from PubChem (CID 97034680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).