2-[4-[[(3S,4S)-3,4-dihydroxypiperidin-1-yl]methyl]phenoxy]acetic acid

C14H19NO5 — CID 74233182

IUPAC2-[4-[[(3S,4S)-3,4-dihydroxypiperidin-1-yl]methyl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(CN2CC[C@H](O)[C@@H](O)C2)cc1
InChIInChI=1S/C14H19NO5/c16-12-5-6-15(8-13(12)17)7-10-1-3-11(4-2-10)20-9-14(18)19/h1-4,12-13,16-17H,5-9H2,(H,18,19)/t12-,13-/m0/s1
InChIKeyRLKLITGHQQYDCG-STQMWFEESA-N
MW281.31 g/mol
LogP0.08
Rot. Bonds5

About 2-[4-[[(3S,4S)-3,4-dihydroxypiperidin-1-yl]methyl]phenoxy]acetic acid

2-[4-[[(3S,4S)-3,4-dihydroxypiperidin-1-yl]methyl]phenoxy]acetic acid (PubChem CID 74233182) has the molecular formula C14H19NO5 and a molecular weight of 281.31 g/mol. Its IUPAC name is 2-[4-[[(3S,4S)-3,4-dihydroxypiperidin-1-yl]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[[(3S,4S)-3,4-dihydroxypiperidin-1-yl]methyl]phenoxy]acetic acid
PubChem CID74233182
Molecular FormulaC14H19NO5
Molecular Weight281.31 g/mol
Exact Mass281.13
IUPAC Name2-[4-[[(3S,4S)-3,4-dihydroxypiperidin-1-yl]methyl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(CN2CC[C@H](O)[C@@H](O)C2)cc1
InChIInChI=1S/C14H19NO5/c16-12-5-6-15(8-13(12)17)7-10-1-3-11(4-2-10)20-9-14(18)19/h1-4,12-13,16-17H,5-9H2,(H,18,19)/t12-,13-/m0/s1
InChIKeyRLKLITGHQQYDCG-STQMWFEESA-N
XLogP0.08
TPSA90.23 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 50.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[(4-methylpiperidin-1-yl)methyl]phenoxy]acetic acid
CID 23378235
2-[4-[[3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]methyl]phenoxy]acetic acid
CID 77080885
2-[4-[[(3S)-3-phenoxypyrrolidin-1-yl]methyl]phenoxy]acetic acid
CID 125441615
2-[4-[[(3S,4S)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]methyl]phenoxy]acetic acid
CID 74245862
2-[4-(piperazin-1-ylmethyl)phenoxy]acetic acid
CID 83525519
2-[4-[[3-(aminomethyl)pyrrolidin-1-yl]methyl]phenoxy]acetamide
CID 62069126
2-[4-[[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]methyl]phenoxy]acetic acid
CID 74231456
2-[4-(morpholin-4-ylmethyl)phenoxy]acetic acid;hydrochloride
CID 46736007
2-[4-[[(3S)-3-pyrimidin-4-ylpiperidin-1-yl]methyl]phenoxy]acetic acid
CID 124977007
(3R,4R)-3-benzyl-1-[[4-(carboxymethoxy)phenyl]methyl]-4-hydroxypiperidine-3-carboxylic acid
CID 163306733
2-[4-[[(3S)-3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenoxy]acetic acid
CID 99930607
2-[4-[[(3R)-3-[(3-aminopyrazin-2-yl)methyl]piperidin-1-yl]methyl]phenoxy]acetic acid
CID 125019773

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(3S,4S)-3,4-dihydroxypiperidin-1-yl]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-[[(3S,4S)-3,4-dihydroxypiperidin-1-yl]methyl]phenoxy]acetic acid (CID 74233182) is 2-[4-[[(3S,4S)-3,4-dihydroxypiperidin-1-yl]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[[(3S,4S)-3,4-dihydroxypiperidin-1-yl]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[[(3S,4S)-3,4-dihydroxypiperidin-1-yl]methyl]phenoxy]acetic acid is O=C(O)COc1ccc(CN2CC[C@H](O)[C@@H](O)C2)cc1.
What is the InChIKey of 2-[4-[[(3S,4S)-3,4-dihydroxypiperidin-1-yl]methyl]phenoxy]acetic acid?
The InChIKey is RLKLITGHQQYDCG-STQMWFEESA-N. The full InChI is InChI=1S/C14H19NO5/c16-12-5-6-15(8-13(12)17)7-10-1-3-11(4-2-10)20-9-14(18)19/h1-4,12-13,16-17H,5-9H2,(H,18,19)/t12-,13-/m0/s1.
What are the key properties of 2-[4-[[(3S,4S)-3,4-dihydroxypiperidin-1-yl]methyl]phenoxy]acetic acid?
2-[4-[[(3S,4S)-3,4-dihydroxypiperidin-1-yl]methyl]phenoxy]acetic acid has a molecular weight of 281.31 g/mol, XLogP of 0.08, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(3S,4S)-3,4-dihydroxypiperidin-1-yl]methyl]phenoxy]acetic acid is sourced from PubChem (CID 74233182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).