(2S)-2-amino-1-(4-oxidopiperazin-1-yl)-3-phenylpropan-1-one

C13H18N3O2- — CID 88677274

IUPAC(2S)-2-amino-1-(4-oxidopiperazin-1-yl)-3-phenylpropan-1-one
SMILESN[C@@H](Cc1ccccc1)C(=O)N1CCN([O-])CC1
InChIInChI=1S/C13H18N3O2/c14-12(10-11-4-2-1-3-5-11)13(17)15-6-8-16(18)9-7-15/h1-5,12H,6-10,14H2/q-1/t12-/m0/s1
InChIKeyRPNPSGNGIIUDIB-LBPRGKRZSA-N
MW248.31 g/mol
LogP0.20
Rot. Bonds3

About (2S)-2-amino-1-(4-oxidopiperazin-1-yl)-3-phenylpropan-1-one

(2S)-2-amino-1-(4-oxidopiperazin-1-yl)-3-phenylpropan-1-one (PubChem CID 88677274) has the molecular formula C13H18N3O2- and a molecular weight of 248.31 g/mol. Its IUPAC name is (2S)-2-amino-1-(4-oxidopiperazin-1-yl)-3-phenylpropan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-1-(4-oxidopiperazin-1-yl)-3-phenylpropan-1-one
PubChem CID88677274
Molecular FormulaC13H18N3O2-
Molecular Weight248.31 g/mol
Exact Mass248.14
IUPAC Name(2S)-2-amino-1-(4-oxidopiperazin-1-yl)-3-phenylpropan-1-one
SMILESN[C@@H](Cc1ccccc1)C(=O)N1CCN([O-])CC1
InChIInChI=1S/C13H18N3O2/c14-12(10-11-4-2-1-3-5-11)13(17)15-6-8-16(18)9-7-15/h1-5,12H,6-10,14H2/q-1/t12-/m0/s1
InChIKeyRPNPSGNGIIUDIB-LBPRGKRZSA-N
XLogP0.20
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.31
LogP ≤ 50.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-amino-1-(4-methylpiperazin-1-yl)-3-phenylpropan-1-one
CID 2087046
4-(2-amino-3-phenylpropanoyl)piperazine-1-sulfonamide;hydrochloride
CID 119277565
(2S)-2-amino-1-(4-tert-butylpiperazin-1-yl)-3-phenylpropan-1-one
CID 61430391
2-amino-1-(4-benzhydrylpiperazin-1-yl)-3-phenylpropan-1-one
CID 69184928
4-(2-amino-3-phenylpropanoyl)-N-benzylpiperazine-1-carboxamide
CID 4040755
(2R)-2-amino-1-[4-(2-methylpropyl)piperazin-1-yl]-3-phenylpropan-1-one
CID 78984555
(2R)-2-amino-1-(4-methylsulfonylpiperazin-1-yl)-3-phenylpropan-1-one
CID 78984747
(2S)-2-amino-1-[4-(2-methylpropyl)piperazin-1-yl]-3-phenylpropan-1-one;dihydrochloride
CID 119831562
(2S)-2-amino-1-(4-cyclobutylpiperazin-1-yl)-3-phenylpropan-1-one
CID 119887152
(2R)-2-amino-1-[4-(hydroxymethyl)piperidin-1-yl]-3-phenylpropan-1-one
CID 78985406
2-amino-1-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-3-phenylpropan-1-one
CID 57096305
(2S)-2-amino-1-[4-(4-fluorophenyl)piperazin-1-yl]-3-phenylpropan-1-one
CID 22691202

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-(4-oxidopiperazin-1-yl)-3-phenylpropan-1-one?
The IUPAC name of (2S)-2-amino-1-(4-oxidopiperazin-1-yl)-3-phenylpropan-1-one (CID 88677274) is (2S)-2-amino-1-(4-oxidopiperazin-1-yl)-3-phenylpropan-1-one.
What is the SMILES notation for (2S)-2-amino-1-(4-oxidopiperazin-1-yl)-3-phenylpropan-1-one?
The canonical SMILES for (2S)-2-amino-1-(4-oxidopiperazin-1-yl)-3-phenylpropan-1-one is N[C@@H](Cc1ccccc1)C(=O)N1CCN([O-])CC1.
What is the InChIKey of (2S)-2-amino-1-(4-oxidopiperazin-1-yl)-3-phenylpropan-1-one?
The InChIKey is RPNPSGNGIIUDIB-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H18N3O2/c14-12(10-11-4-2-1-3-5-11)13(17)15-6-8-16(18)9-7-15/h1-5,12H,6-10,14H2/q-1/t12-/m0/s1.
What are the key properties of (2S)-2-amino-1-(4-oxidopiperazin-1-yl)-3-phenylpropan-1-one?
(2S)-2-amino-1-(4-oxidopiperazin-1-yl)-3-phenylpropan-1-one has a molecular weight of 248.31 g/mol, XLogP of 0.20, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-(4-oxidopiperazin-1-yl)-3-phenylpropan-1-one is sourced from PubChem (CID 88677274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).