(2R)-2-[[4-(hydroxymethyl)phenyl]methyl]piperazine-1,4-dicarboxylic acid

C14H18N2O5 — CID 68665483

IUPAC(2R)-2-[[4-(hydroxymethyl)phenyl]methyl]piperazine-1,4-dicarboxylic acid
SMILESO=C(O)N1CCN(C(=O)O)[C@H](Cc2ccc(CO)cc2)C1
InChIInChI=1S/C14H18N2O5/c17-9-11-3-1-10(2-4-11)7-12-8-15(13(18)19)5-6-16(12)14(20)21/h1-4,12,17H,5-9H2,(H,18,19)(H,20,21)/t12-/m1/s1
InChIKeyAKSAJEXDVINPIT-GFCCVEGCSA-N
MW294.31 g/mol
LogP1.06
Rot. Bonds3

About (2R)-2-[[4-(hydroxymethyl)phenyl]methyl]piperazine-1,4-dicarboxylic acid

(2R)-2-[[4-(hydroxymethyl)phenyl]methyl]piperazine-1,4-dicarboxylic acid (PubChem CID 68665483) has the molecular formula C14H18N2O5 and a molecular weight of 294.31 g/mol. Its IUPAC name is (2R)-2-[[4-(hydroxymethyl)phenyl]methyl]piperazine-1,4-dicarboxylic acid.

Molecular Properties

Compound Name(2R)-2-[[4-(hydroxymethyl)phenyl]methyl]piperazine-1,4-dicarboxylic acid
PubChem CID68665483
Molecular FormulaC14H18N2O5
Molecular Weight294.31 g/mol
Exact Mass294.12
IUPAC Name(2R)-2-[[4-(hydroxymethyl)phenyl]methyl]piperazine-1,4-dicarboxylic acid
SMILESO=C(O)N1CCN(C(=O)O)[C@H](Cc2ccc(CO)cc2)C1
InChIInChI=1S/C14H18N2O5/c17-9-11-3-1-10(2-4-11)7-12-8-15(13(18)19)5-6-16(12)14(20)21/h1-4,12,17H,5-9H2,(H,18,19)(H,20,21)/t12-/m1/s1
InChIKeyAKSAJEXDVINPIT-GFCCVEGCSA-N
XLogP1.06
TPSA101.31 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 51.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[4-(hydroxymethyl)phenyl]methyl]piperazine-1,4-dicarboxylic acid?
The IUPAC name of (2R)-2-[[4-(hydroxymethyl)phenyl]methyl]piperazine-1,4-dicarboxylic acid (CID 68665483) is (2R)-2-[[4-(hydroxymethyl)phenyl]methyl]piperazine-1,4-dicarboxylic acid.
What is the SMILES notation for (2R)-2-[[4-(hydroxymethyl)phenyl]methyl]piperazine-1,4-dicarboxylic acid?
The canonical SMILES for (2R)-2-[[4-(hydroxymethyl)phenyl]methyl]piperazine-1,4-dicarboxylic acid is O=C(O)N1CCN(C(=O)O)[C@H](Cc2ccc(CO)cc2)C1.
What is the InChIKey of (2R)-2-[[4-(hydroxymethyl)phenyl]methyl]piperazine-1,4-dicarboxylic acid?
The InChIKey is AKSAJEXDVINPIT-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H18N2O5/c17-9-11-3-1-10(2-4-11)7-12-8-15(13(18)19)5-6-16(12)14(20)21/h1-4,12,17H,5-9H2,(H,18,19)(H,20,21)/t12-/m1/s1.
What are the key properties of (2R)-2-[[4-(hydroxymethyl)phenyl]methyl]piperazine-1,4-dicarboxylic acid?
(2R)-2-[[4-(hydroxymethyl)phenyl]methyl]piperazine-1,4-dicarboxylic acid has a molecular weight of 294.31 g/mol, XLogP of 1.06, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[4-(hydroxymethyl)phenyl]methyl]piperazine-1,4-dicarboxylic acid is sourced from PubChem (CID 68665483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).