2-[4-[[(3S)-3-pyrimidin-4-ylpiperidin-1-yl]methyl]phenoxy]acetic acid

C18H21N3O3 — CID 124977007

IUPAC2-[4-[[(3S)-3-pyrimidin-4-ylpiperidin-1-yl]methyl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(CN2CCC[C@H](c3ccncn3)C2)cc1
InChIInChI=1S/C18H21N3O3/c22-18(23)12-24-16-5-3-14(4-6-16)10-21-9-1-2-15(11-21)17-7-8-19-13-20-17/h3-8,13,15H,1-2,9-12H2,(H,22,23)/t15-/m0/s1
InChIKeyLJKBESZKXURKGK-HNNXBMFYSA-N
MW327.38 g/mol
LogP2.32
Rot. Bonds6

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

2-[4-[[(3S)-3-pyrimidin-4-ylpiperidin-1-yl]methyl]phenoxy]acetic acid (PubChem CID 124977007) has the molecular formula C18H21N3O3 and a molecular weight of 327.38 g/mol. Its IUPAC name is 2-[4-[[(3S)-3-pyrimidin-4-ylpiperidin-1-yl]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[[(3S)-3-pyrimidin-4-ylpiperidin-1-yl]methyl]phenoxy]acetic acid
PubChem CID124977007
Molecular FormulaC18H21N3O3
Molecular Weight327.38 g/mol
Exact Mass327.16
IUPAC Name2-[4-[[(3S)-3-pyrimidin-4-ylpiperidin-1-yl]methyl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(CN2CCC[C@H](c3ccncn3)C2)cc1
InChIInChI=1S/C18H21N3O3/c22-18(23)12-24-16-5-3-14(4-6-16)10-21-9-1-2-15(11-21)17-7-8-19-13-20-17/h3-8,13,15H,1-2,9-12H2,(H,22,23)/t15-/m0/s1
InChIKeyLJKBESZKXURKGK-HNNXBMFYSA-N
XLogP2.32
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[[(3S)-3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenoxy]acetic acid
CID 99930607
4-[1-[[4-(2-imidazol-1-ylethoxy)phenyl]methyl]piperidin-3-yl]pyrimidine
CID 77079143
4-[(3R)-1-[(4-methylsulfonylphenyl)methyl]piperidin-3-yl]pyrimidine
CID 124984221
2-[4-[[(3S,4S)-3,4-dihydroxypiperidin-1-yl]methyl]phenoxy]acetic acid
CID 74233182
2-[4-[[(3R)-3-[(3-aminopyrazin-2-yl)methyl]piperidin-1-yl]methyl]phenoxy]acetic acid
CID 125019773
2-(4-methoxyphenyl)-1-[(3S)-3-pyrimidin-4-ylpiperidin-1-yl]ethanone
CID 124965599
4-phenoxy-1-(3-pyrimidin-4-ylpiperidin-1-yl)butan-1-one
CID 90651078
4-[(3R)-1-[[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]piperidin-3-yl]pyrimidine
CID 98323673
2-pyridin-2-yl-5-[[(3S)-3-pyrimidin-4-ylpiperidin-1-yl]methyl]pyrimidine
CID 99930503
4-[(3S)-1-(1H-imidazol-2-ylmethyl)piperidin-3-yl]pyrimidine
CID 124961155
2-[4-[(4-methylpiperidin-1-yl)methyl]phenoxy]acetic acid
CID 23378235
4-[(3S)-1-[[5-(4-ethoxyphenyl)furan-2-yl]methyl]piperidin-3-yl]pyrimidine
CID 99948068

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(3S)-3-pyrimidin-4-ylpiperidin-1-yl]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-[[(3S)-3-pyrimidin-4-ylpiperidin-1-yl]methyl]phenoxy]acetic acid (CID 124977007) is 2-[4-[[(3S)-3-pyrimidin-4-ylpiperidin-1-yl]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[[(3S)-3-pyrimidin-4-ylpiperidin-1-yl]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[[(3S)-3-pyrimidin-4-ylpiperidin-1-yl]methyl]phenoxy]acetic acid is O=C(O)COc1ccc(CN2CCC[C@H](c3ccncn3)C2)cc1.
What is the InChIKey of 2-[4-[[(3S)-3-pyrimidin-4-ylpiperidin-1-yl]methyl]phenoxy]acetic acid?
The InChIKey is LJKBESZKXURKGK-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H21N3O3/c22-18(23)12-24-16-5-3-14(4-6-16)10-21-9-1-2-15(11-21)17-7-8-19-13-20-17/h3-8,13,15H,1-2,9-12H2,(H,22,23)/t15-/m0/s1.
What are the key properties of 2-[4-[[(3S)-3-pyrimidin-4-ylpiperidin-1-yl]methyl]phenoxy]acetic acid?
2-[4-[[(3S)-3-pyrimidin-4-ylpiperidin-1-yl]methyl]phenoxy]acetic acid has a molecular weight of 327.38 g/mol, XLogP of 2.32, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(3S)-3-pyrimidin-4-ylpiperidin-1-yl]methyl]phenoxy]acetic acid is sourced from PubChem (CID 124977007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).