(2S)-4-benzyl-2-(2-hydroxypropyl)piperazine-1-carboxylic acid

C15H22N2O3 — CID 71268527

IUPAC(2S)-4-benzyl-2-(2-hydroxypropyl)piperazine-1-carboxylic acid
SMILESCC(O)C[C@H]1CN(Cc2ccccc2)CCN1C(=O)O
InChIInChI=1S/C15H22N2O3/c1-12(18)9-14-11-16(7-8-17(14)15(19)20)10-13-5-3-2-4-6-13/h2-6,12,14,18H,7-11H2,1H3,(H,19,20)/t12?,14-/m0/s1
InChIKeyIUKJIEWJKXCPMF-PYMCNQPYSA-N
MW278.35 g/mol
LogP1.62
Rot. Bonds4

About (2S)-4-benzyl-2-(2-hydroxypropyl)piperazine-1-carboxylic acid

(2S)-4-benzyl-2-(2-hydroxypropyl)piperazine-1-carboxylic acid (PubChem CID 71268527) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is (2S)-4-benzyl-2-(2-hydroxypropyl)piperazine-1-carboxylic acid.

Molecular Properties

Compound Name(2S)-4-benzyl-2-(2-hydroxypropyl)piperazine-1-carboxylic acid
PubChem CID71268527
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Name(2S)-4-benzyl-2-(2-hydroxypropyl)piperazine-1-carboxylic acid
SMILESCC(O)C[C@H]1CN(Cc2ccccc2)CCN1C(=O)O
InChIInChI=1S/C15H22N2O3/c1-12(18)9-14-11-16(7-8-17(14)15(19)20)10-13-5-3-2-4-6-13/h2-6,12,14,18H,7-11H2,1H3,(H,19,20)/t12?,14-/m0/s1
InChIKeyIUKJIEWJKXCPMF-PYMCNQPYSA-N
XLogP1.62
TPSA64.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-4-benzyl-2-ethylpiperazine-1-carboxylic acid
CID 67131699
(2R)-1-[(2R)-1,4-dibenzylpiperazin-2-yl]propan-2-ol
CID 100942318
(2R)-4-benzyl-2-[(E)-3-phenylprop-2-enyl]piperazine-1-carboxylic acid
CID 68987473
(2S)-4-benzyl-2-[[(4-ethoxy-4-oxobutanoyl)-propan-2-ylamino]methyl]piperazine-1-carboxylic acid
CID 68664475
1-[(2S)-4-benzyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]propane-2-sulfinic acid
CID 174582963
(2S)-4-benzyl-N-methyl-1-(2-methylpropanoyl)piperazine-2-carboxamide
CID 125020372
3-amino-1-(4-benzyl-2-methylpiperazin-1-yl)butan-1-one
CID 119884612
(2S,3R)-3-[(2S)-4-benzyl-2-(2-methylpropyl)piperazine-1-carbonyl]-6-(4-fluorophenyl)-2-hydroxyhexanal
CID 89012880
[(2S)-4-benzyl-2-methylpiperazin-1-yl]-phenylmethanone
CID 129363222
(4-benzyl-2-methylpiperazin-1-yl)-phenylmethanone
CID 10708948
(2S)-2-(2,2-dimethylpropyl)-4-[[4-(2-methoxy-2-oxoethyl)phenyl]methyl]piperazine-1-carboxylic acid
CID 67128113
2-[(2S)-1,4-dibenzylpiperazin-2-yl]-1-phenylethanol
CID 58860688

Frequently Asked Questions

What is the IUPAC name of (2S)-4-benzyl-2-(2-hydroxypropyl)piperazine-1-carboxylic acid?
The IUPAC name of (2S)-4-benzyl-2-(2-hydroxypropyl)piperazine-1-carboxylic acid (CID 71268527) is (2S)-4-benzyl-2-(2-hydroxypropyl)piperazine-1-carboxylic acid.
What is the SMILES notation for (2S)-4-benzyl-2-(2-hydroxypropyl)piperazine-1-carboxylic acid?
The canonical SMILES for (2S)-4-benzyl-2-(2-hydroxypropyl)piperazine-1-carboxylic acid is CC(O)C[C@H]1CN(Cc2ccccc2)CCN1C(=O)O.
What is the InChIKey of (2S)-4-benzyl-2-(2-hydroxypropyl)piperazine-1-carboxylic acid?
The InChIKey is IUKJIEWJKXCPMF-PYMCNQPYSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-12(18)9-14-11-16(7-8-17(14)15(19)20)10-13-5-3-2-4-6-13/h2-6,12,14,18H,7-11H2,1H3,(H,19,20)/t12?,14-/m0/s1.
What are the key properties of (2S)-4-benzyl-2-(2-hydroxypropyl)piperazine-1-carboxylic acid?
(2S)-4-benzyl-2-(2-hydroxypropyl)piperazine-1-carboxylic acid has a molecular weight of 278.35 g/mol, XLogP of 1.62, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-benzyl-2-(2-hydroxypropyl)piperazine-1-carboxylic acid is sourced from PubChem (CID 71268527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).