(2R)-2-[(4-benzylpiperazin-1-yl)methyl]-3-hydroxypropanoic acid

C15H22N2O3 — CID 175551667

IUPAC(2R)-2-[(4-benzylpiperazin-1-yl)methyl]-3-hydroxypropanoic acid
SMILESO=C(O)[C@@H](CO)CN1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C15H22N2O3/c18-12-14(15(19)20)11-17-8-6-16(7-9-17)10-13-4-2-1-3-5-13/h1-5,14,18H,6-12H2,(H,19,20)/t14-/m1/s1
InChIKeyYTKNQPUULLRCLE-CQSZACIVSA-N
MW278.35 g/mol
LogP0.50
Rot. Bonds6

About (2R)-2-[(4-benzylpiperazin-1-yl)methyl]-3-hydroxypropanoic acid

(2R)-2-[(4-benzylpiperazin-1-yl)methyl]-3-hydroxypropanoic acid (PubChem CID 175551667) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is (2R)-2-[(4-benzylpiperazin-1-yl)methyl]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name(2R)-2-[(4-benzylpiperazin-1-yl)methyl]-3-hydroxypropanoic acid
PubChem CID175551667
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Name(2R)-2-[(4-benzylpiperazin-1-yl)methyl]-3-hydroxypropanoic acid
SMILESO=C(O)[C@@H](CO)CN1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C15H22N2O3/c18-12-14(15(19)20)11-17-8-6-16(7-9-17)10-13-4-2-1-3-5-13/h1-5,14,18H,6-12H2,(H,19,20)/t14-/m1/s1
InChIKeyYTKNQPUULLRCLE-CQSZACIVSA-N
XLogP0.50
TPSA64.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4-benzylpiperazin-1-yl)methyl]-3-hydroxypropanoic acid?
The IUPAC name of (2R)-2-[(4-benzylpiperazin-1-yl)methyl]-3-hydroxypropanoic acid (CID 175551667) is (2R)-2-[(4-benzylpiperazin-1-yl)methyl]-3-hydroxypropanoic acid.
What is the SMILES notation for (2R)-2-[(4-benzylpiperazin-1-yl)methyl]-3-hydroxypropanoic acid?
The canonical SMILES for (2R)-2-[(4-benzylpiperazin-1-yl)methyl]-3-hydroxypropanoic acid is O=C(O)[C@@H](CO)CN1CCN(Cc2ccccc2)CC1.
What is the InChIKey of (2R)-2-[(4-benzylpiperazin-1-yl)methyl]-3-hydroxypropanoic acid?
The InChIKey is YTKNQPUULLRCLE-CQSZACIVSA-N. The full InChI is InChI=1S/C15H22N2O3/c18-12-14(15(19)20)11-17-8-6-16(7-9-17)10-13-4-2-1-3-5-13/h1-5,14,18H,6-12H2,(H,19,20)/t14-/m1/s1.
What are the key properties of (2R)-2-[(4-benzylpiperazin-1-yl)methyl]-3-hydroxypropanoic acid?
(2R)-2-[(4-benzylpiperazin-1-yl)methyl]-3-hydroxypropanoic acid has a molecular weight of 278.35 g/mol, XLogP of 0.50, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4-benzylpiperazin-1-yl)methyl]-3-hydroxypropanoic acid is sourced from PubChem (CID 175551667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).