2-[4-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]phenyl]propanoic acid

C17H25NO2 — CID 105346217

IUPAC2-[4-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]phenyl]propanoic acid
SMILESCC(C(=O)O)c1ccc(CN2[C@H](C)CCC[C@@H]2C)cc1
InChIInChI=1S/C17H25NO2/c1-12-5-4-6-13(2)18(12)11-15-7-9-16(10-8-15)14(3)17(19)20/h7-10,12-14H,4-6,11H2,1-3H3,(H,19,20)/t12-,13+,14?
InChIKeyLSLRHKRSFBWNAW-PBWFPOADSA-N
MW275.39 g/mol
LogP3.64
Rot. Bonds4

About 2-[4-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]phenyl]propanoic acid

2-[4-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]phenyl]propanoic acid (PubChem CID 105346217) has the molecular formula C17H25NO2 and a molecular weight of 275.39 g/mol. Its IUPAC name is 2-[4-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]phenyl]propanoic acid.

Molecular Properties

Compound Name2-[4-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]phenyl]propanoic acid
PubChem CID105346217
Molecular FormulaC17H25NO2
Molecular Weight275.39 g/mol
Exact Mass275.19
IUPAC Name2-[4-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]phenyl]propanoic acid
SMILESCC(C(=O)O)c1ccc(CN2[C@H](C)CCC[C@@H]2C)cc1
InChIInChI=1S/C17H25NO2/c1-12-5-4-6-13(2)18(12)11-15-7-9-16(10-8-15)14(3)17(19)20/h7-10,12-14H,4-6,11H2,1-3H3,(H,19,20)/t12-,13+,14?
InChIKeyLSLRHKRSFBWNAW-PBWFPOADSA-N
XLogP3.64
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[4-[(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methyl]phenyl]propanoic acid
CID 105346038
2-[4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylmethyl)phenyl]propanoic acid
CID 105346070
2-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]propanoic acid
CID 105345602
2,5-dimethyl-1-[(4-propan-2-ylphenyl)methyl]pyrrolidine
CID 58659507
2-[4-[(3-hydroxy-4-methylpiperidin-1-yl)methyl]phenyl]propanoic acid
CID 102959361
(2S)-2-[4-[[(1R,2S)-2-hydroxycyclopentyl]methyl]phenyl]propanoic acid
CID 10037656
2-[4-[[(1R,2S)-2-hydroxycyclopentyl]methyl]phenyl]propanoic acid
CID 13148395
3-[4-[(2,6-dimethylpiperidin-1-yl)methyl]phenyl]prop-2-enoic acid
CID 76908606
2-[4-(cyclobutyloxymethyl)phenyl]propanoic acid
CID 105344947
2-[4-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]phenyl]acetohydrazide
CID 105352123
2-[4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]propanoic acid
CID 105345641
4-[[(2R,6S)-2,6-dimethylpiperidin-1-yl]methyl]aniline
CID 1084714

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]phenyl]propanoic acid?
The IUPAC name of 2-[4-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]phenyl]propanoic acid (CID 105346217) is 2-[4-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]phenyl]propanoic acid.
What is the SMILES notation for 2-[4-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]phenyl]propanoic acid?
The canonical SMILES for 2-[4-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]phenyl]propanoic acid is CC(C(=O)O)c1ccc(CN2[C@H](C)CCC[C@@H]2C)cc1.
What is the InChIKey of 2-[4-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]phenyl]propanoic acid?
The InChIKey is LSLRHKRSFBWNAW-PBWFPOADSA-N. The full InChI is InChI=1S/C17H25NO2/c1-12-5-4-6-13(2)18(12)11-15-7-9-16(10-8-15)14(3)17(19)20/h7-10,12-14H,4-6,11H2,1-3H3,(H,19,20)/t12-,13+,14?.
What are the key properties of 2-[4-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]phenyl]propanoic acid?
2-[4-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]phenyl]propanoic acid has a molecular weight of 275.39 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]phenyl]propanoic acid is sourced from PubChem (CID 105346217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).