(2R)-2-[4-(hydroxymethyl)phenyl]-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]acetic acid

C19H23N3O3 — CID 97210143

IUPAC(2R)-2-[4-(hydroxymethyl)phenyl]-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]acetic acid
SMILESO=C(O)[C@@H](c1ccc(CO)cc1)N1CCN(Cc2cccnc2)CC1
InChIInChI=1S/C19H23N3O3/c23-14-15-3-5-17(6-4-15)18(19(24)25)22-10-8-21(9-11-22)13-16-2-1-7-20-12-16/h1-7,12,18,23H,8-11,13-14H2,(H,24,25)/t18-/m1/s1
InChIKeyCLKDSGHDMOAHFW-GOSISDBHSA-N
MW341.41 g/mol
LogP1.52
Rot. Bonds6

About (2R)-2-[4-(hydroxymethyl)phenyl]-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]acetic acid

(2R)-2-[4-(hydroxymethyl)phenyl]-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]acetic acid (PubChem CID 97210143) has the molecular formula C19H23N3O3 and a molecular weight of 341.41 g/mol. Its IUPAC name is (2R)-2-[4-(hydroxymethyl)phenyl]-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name(2R)-2-[4-(hydroxymethyl)phenyl]-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]acetic acid
PubChem CID97210143
Molecular FormulaC19H23N3O3
Molecular Weight341.41 g/mol
Exact Mass341.17
IUPAC Name(2R)-2-[4-(hydroxymethyl)phenyl]-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]acetic acid
SMILESO=C(O)[C@@H](c1ccc(CO)cc1)N1CCN(Cc2cccnc2)CC1
InChIInChI=1S/C19H23N3O3/c23-14-15-3-5-17(6-4-15)18(19(24)25)22-10-8-21(9-11-22)13-16-2-1-7-20-12-16/h1-7,12,18,23H,8-11,13-14H2,(H,24,25)/t18-/m1/s1
InChIKeyCLKDSGHDMOAHFW-GOSISDBHSA-N
XLogP1.52
TPSA76.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[4-(2-cyanopropan-2-yl)phenyl]-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]acetic acid
CID 97206132
(2S)-2-(3,4-dimethylphenyl)-2-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]acetic acid
CID 97199080
oxalic acid;1-propan-2-yl-4-(pyridin-3-ylmethyl)piperazine
CID 2879902
2-[4-(cyclopropylmethyl)piperazin-1-yl]-2-[4-(hydroxymethyl)phenyl]acetic acid
CID 72895457
(2R)-2-(2-methylsulfanylphenyl)-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]acetic acid
CID 97193072
2-(2,3-dimethylphenyl)-2-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]acetic acid
CID 72889179
3-[carboxy-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]-1-methylindole-6-carboxylic acid
CID 45495264
2-methyl-3-oxo-3-[4-(pyridin-3-ylmethyl)piperazin-1-yl]propanoic acid
CID 114897633
(2R)-2-(5-chloro-2-methoxyphenyl)-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]acetic acid
CID 97207767
(2R)-2-(2-ethoxyphenyl)-2-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]acetic acid
CID 97204701
3-[(R)-carboxy-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]-1-methylindole-5-carboxylic acid
CID 51718775
2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]benzoic acid
CID 25408292

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-(hydroxymethyl)phenyl]-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]acetic acid?
The IUPAC name of (2R)-2-[4-(hydroxymethyl)phenyl]-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]acetic acid (CID 97210143) is (2R)-2-[4-(hydroxymethyl)phenyl]-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]acetic acid.
What is the SMILES notation for (2R)-2-[4-(hydroxymethyl)phenyl]-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]acetic acid?
The canonical SMILES for (2R)-2-[4-(hydroxymethyl)phenyl]-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]acetic acid is O=C(O)[C@@H](c1ccc(CO)cc1)N1CCN(Cc2cccnc2)CC1.
What is the InChIKey of (2R)-2-[4-(hydroxymethyl)phenyl]-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]acetic acid?
The InChIKey is CLKDSGHDMOAHFW-GOSISDBHSA-N. The full InChI is InChI=1S/C19H23N3O3/c23-14-15-3-5-17(6-4-15)18(19(24)25)22-10-8-21(9-11-22)13-16-2-1-7-20-12-16/h1-7,12,18,23H,8-11,13-14H2,(H,24,25)/t18-/m1/s1.
What are the key properties of (2R)-2-[4-(hydroxymethyl)phenyl]-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]acetic acid?
(2R)-2-[4-(hydroxymethyl)phenyl]-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]acetic acid has a molecular weight of 341.41 g/mol, XLogP of 1.52, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-(hydroxymethyl)phenyl]-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]acetic acid is sourced from PubChem (CID 97210143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).