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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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).