2-oxo-2-[4-[(1R)-1-(4-propan-2-ylphenyl)ethyl]piperazin-4-ium-1-yl]acetate

C17H24N2O3 — CID 2050979

IUPAC2-oxo-2-[4-[(1R)-1-(4-propan-2-ylphenyl)ethyl]piperazin-4-ium-1-yl]acetate
SMILESCC(C)c1ccc([C@@H](C)[NH+]2CCN(C(=O)C(=O)[O-])CC2)cc1
InChIInChI=1S/C17H24N2O3/c1-12(2)14-4-6-15(7-5-14)13(3)18-8-10-19(11-9-18)16(20)17(21)22/h4-7,12-13H,8-11H2,1-3H3,(H,21,22)/t13-/m1/s1
InChIKeyOFBGUJYJUHZAKO-CYBMUJFWSA-N
MW304.39 g/mol
LogP-0.65
Rot. Bonds3

About 2-oxo-2-[4-[(1R)-1-(4-propan-2-ylphenyl)ethyl]piperazin-4-ium-1-yl]acetate

2-oxo-2-[4-[(1R)-1-(4-propan-2-ylphenyl)ethyl]piperazin-4-ium-1-yl]acetate (PubChem CID 2050979) has the molecular formula C17H24N2O3 and a molecular weight of 304.39 g/mol. Its IUPAC name is 2-oxo-2-[4-[(1R)-1-(4-propan-2-ylphenyl)ethyl]piperazin-4-ium-1-yl]acetate.

Molecular Properties

Compound Name2-oxo-2-[4-[(1R)-1-(4-propan-2-ylphenyl)ethyl]piperazin-4-ium-1-yl]acetate
PubChem CID2050979
Molecular FormulaC17H24N2O3
Molecular Weight304.39 g/mol
Exact Mass304.18
IUPAC Name2-oxo-2-[4-[(1R)-1-(4-propan-2-ylphenyl)ethyl]piperazin-4-ium-1-yl]acetate
SMILESCC(C)c1ccc([C@@H](C)[NH+]2CCN(C(=O)C(=O)[O-])CC2)cc1
InChIInChI=1S/C17H24N2O3/c1-12(2)14-4-6-15(7-5-14)13(3)18-8-10-19(11-9-18)16(20)17(21)22/h4-7,12-13H,8-11H2,1-3H3,(H,21,22)/t13-/m1/s1
InChIKeyOFBGUJYJUHZAKO-CYBMUJFWSA-N
XLogP-0.65
TPSA64.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 5-0.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

4-oxo-4-[4-[(1S)-1-phenylethyl]piperazin-4-ium-1-yl]butanoate
CID 2050836
[2-oxo-2-[4-[(1S)-1-phenylethyl]piperazin-4-ium-1-yl]ethyl]azanium
CID 7145137
1-(4-methylpiperazin-1-yl)-2-(4-propan-2-ylphenyl)ethane-1,2-dione
CID 94283329
1-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 3872906
1-(3-chloro-4-fluorophenyl)sulfonyl-4-[(1R)-1-phenylethyl]piperazin-4-ium
CID 7967516
(2R)-N-cyclopropyl-2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-ium-1-yl]propanamide
CID 8559438
2-(1-tert-butyltetrazol-5-yl)sulfanyl-1-[4-[(1R)-1-phenylethyl]piperazin-4-ium-1-yl]ethanone
CID 9379307
N-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxoethyl]-N-(4-propan-2-ylphenyl)methanesulfonamide
CID 6964825
2-(4-propan-2-ylpiperazin-4-ium-1-carbonyl)benzoate
CID 2050718
N,N-dimethyl-4-(4-propan-2-ylphenyl)piperazine-1-carboxamide
CID 138530380
lithium 4-propan-2-ylbenzoate
CID 58547643
1-(2,6-dichlorophenyl)sulfonyl-4-[(1S)-1-(4-fluorophenyl)ethyl]piperazin-4-ium
CID 8599548

Frequently Asked Questions

What is the IUPAC name of 2-oxo-2-[4-[(1R)-1-(4-propan-2-ylphenyl)ethyl]piperazin-4-ium-1-yl]acetate?
The IUPAC name of 2-oxo-2-[4-[(1R)-1-(4-propan-2-ylphenyl)ethyl]piperazin-4-ium-1-yl]acetate (CID 2050979) is 2-oxo-2-[4-[(1R)-1-(4-propan-2-ylphenyl)ethyl]piperazin-4-ium-1-yl]acetate.
What is the SMILES notation for 2-oxo-2-[4-[(1R)-1-(4-propan-2-ylphenyl)ethyl]piperazin-4-ium-1-yl]acetate?
The canonical SMILES for 2-oxo-2-[4-[(1R)-1-(4-propan-2-ylphenyl)ethyl]piperazin-4-ium-1-yl]acetate is CC(C)c1ccc([C@@H](C)[NH+]2CCN(C(=O)C(=O)[O-])CC2)cc1.
What is the InChIKey of 2-oxo-2-[4-[(1R)-1-(4-propan-2-ylphenyl)ethyl]piperazin-4-ium-1-yl]acetate?
The InChIKey is OFBGUJYJUHZAKO-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H24N2O3/c1-12(2)14-4-6-15(7-5-14)13(3)18-8-10-19(11-9-18)16(20)17(21)22/h4-7,12-13H,8-11H2,1-3H3,(H,21,22)/t13-/m1/s1.
What are the key properties of 2-oxo-2-[4-[(1R)-1-(4-propan-2-ylphenyl)ethyl]piperazin-4-ium-1-yl]acetate?
2-oxo-2-[4-[(1R)-1-(4-propan-2-ylphenyl)ethyl]piperazin-4-ium-1-yl]acetate has a molecular weight of 304.39 g/mol, XLogP of -0.65, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-2-[4-[(1R)-1-(4-propan-2-ylphenyl)ethyl]piperazin-4-ium-1-yl]acetate is sourced from PubChem (CID 2050979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).