methyl 2-[(2R)-3-oxo-1-[2-oxo-2-(4-phenylanilino)ethyl]piperazin-1-ium-2-yl]acetate

C21H24N3O4+ — CID 8561893

IUPACmethyl 2-[(2R)-3-oxo-1-[2-oxo-2-(4-phenylanilino)ethyl]piperazin-1-ium-2-yl]acetate
SMILESCOC(=O)C[C@@H]1C(=O)NCC[NH+]1CC(=O)Nc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C21H23N3O4/c1-28-20(26)13-18-21(27)22-11-12-24(18)14-19(25)23-17-9-7-16(8-10-17)15-5-3-2-4-6-15/h2-10,18H,11-14H2,1H3,(H,22,27)(H,23,25)/p+1/t18-/m1/s1
InChIKeyZKULOOSBXOIRLT-GOSISDBHSA-O
MW382.44 g/mol
LogP0.24
Rot. Bonds6

About methyl 2-[(2R)-3-oxo-1-[2-oxo-2-(4-phenylanilino)ethyl]piperazin-1-ium-2-yl]acetate

methyl 2-[(2R)-3-oxo-1-[2-oxo-2-(4-phenylanilino)ethyl]piperazin-1-ium-2-yl]acetate (PubChem CID 8561893) has the molecular formula C21H24N3O4+ and a molecular weight of 382.44 g/mol. Its IUPAC name is methyl 2-[(2R)-3-oxo-1-[2-oxo-2-(4-phenylanilino)ethyl]piperazin-1-ium-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2R)-3-oxo-1-[2-oxo-2-(4-phenylanilino)ethyl]piperazin-1-ium-2-yl]acetate
PubChem CID8561893
Molecular FormulaC21H24N3O4+
Molecular Weight382.44 g/mol
Exact Mass382.18
IUPAC Namemethyl 2-[(2R)-3-oxo-1-[2-oxo-2-(4-phenylanilino)ethyl]piperazin-1-ium-2-yl]acetate
SMILESCOC(=O)C[C@@H]1C(=O)NCC[NH+]1CC(=O)Nc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C21H23N3O4/c1-28-20(26)13-18-21(27)22-11-12-24(18)14-19(25)23-17-9-7-16(8-10-17)15-5-3-2-4-6-15/h2-10,18H,11-14H2,1H3,(H,22,27)(H,23,25)/p+1/t18-/m1/s1
InChIKeyZKULOOSBXOIRLT-GOSISDBHSA-O
XLogP0.24
TPSA88.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.44
LogP ≤ 50.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze methyl 2-[(2R)-3-oxo-1-[2-oxo-2-(4-phenylanilino)ethyl]piperazin-1-ium-2-yl]acetate with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-[(2R)-1-[2-(4-methoxyanilino)-2-oxoethyl]-3-oxopiperazin-1-ium-2-yl]acetate
CID 8560867
methyl 2-[(2S)-3-oxo-1-[2-oxo-2-(2-phenylanilino)ethyl]piperazin-1-ium-2-yl]acetate
CID 8562050
methyl 2-[(2S)-1-[2-(3-methoxyanilino)-2-oxoethyl]-3-oxopiperazin-1-ium-2-yl]acetate
CID 8560547
methyl 2-[(2R)-1-[2-(2,6-diethylanilino)-2-oxoethyl]-3-oxopiperazin-1-ium-2-yl]acetate
CID 8561109
methyl 2-[(2S)-3-oxo-1-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]piperazin-1-ium-2-yl]acetate
CID 11929713
methyl 2-[(2R)-1-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]-3-oxopiperazin-1-ium-2-yl]acetate
CID 8560915
methyl 2-[(2R)-1-[2-(2,4-dimethoxyanilino)-2-oxoethyl]-3-oxopiperazin-1-ium-2-yl]acetate
CID 8561806
methyl 2-[(2R)-1-[2-(5-chloro-2-fluoroanilino)-2-oxoethyl]-3-oxopiperazin-1-ium-2-yl]acetate
CID 8562614
methyl 2-[(2S)-1-[2-(2-bromo-4-methylanilino)-2-oxoethyl]-3-oxopiperazin-1-ium-2-yl]acetate
CID 8561546
methyl 2-[(2S)-1-[2-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl]-3-oxopiperazin-1-ium-2-yl]acetate
CID 11929737
methyl 2-[(1S)-2-[2-(4-fluoroanilino)-2-oxoethyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]acetate
CID 9250941
methyl 2-[3-oxo-1-(phenylcarbamoyl)piperazin-2-yl]acetate
CID 656047

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2R)-3-oxo-1-[2-oxo-2-(4-phenylanilino)ethyl]piperazin-1-ium-2-yl]acetate?
The IUPAC name of methyl 2-[(2R)-3-oxo-1-[2-oxo-2-(4-phenylanilino)ethyl]piperazin-1-ium-2-yl]acetate (CID 8561893) is methyl 2-[(2R)-3-oxo-1-[2-oxo-2-(4-phenylanilino)ethyl]piperazin-1-ium-2-yl]acetate.
What is the SMILES notation for methyl 2-[(2R)-3-oxo-1-[2-oxo-2-(4-phenylanilino)ethyl]piperazin-1-ium-2-yl]acetate?
The canonical SMILES for methyl 2-[(2R)-3-oxo-1-[2-oxo-2-(4-phenylanilino)ethyl]piperazin-1-ium-2-yl]acetate is COC(=O)C[C@@H]1C(=O)NCC[NH+]1CC(=O)Nc1ccc(-c2ccccc2)cc1.
What is the InChIKey of methyl 2-[(2R)-3-oxo-1-[2-oxo-2-(4-phenylanilino)ethyl]piperazin-1-ium-2-yl]acetate?
The InChIKey is ZKULOOSBXOIRLT-GOSISDBHSA-O. The full InChI is InChI=1S/C21H23N3O4/c1-28-20(26)13-18-21(27)22-11-12-24(18)14-19(25)23-17-9-7-16(8-10-17)15-5-3-2-4-6-15/h2-10,18H,11-14H2,1H3,(H,22,27)(H,23,25)/p+1/t18-/m1/s1.
What are the key properties of methyl 2-[(2R)-3-oxo-1-[2-oxo-2-(4-phenylanilino)ethyl]piperazin-1-ium-2-yl]acetate?
methyl 2-[(2R)-3-oxo-1-[2-oxo-2-(4-phenylanilino)ethyl]piperazin-1-ium-2-yl]acetate has a molecular weight of 382.44 g/mol, XLogP of 0.24, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2R)-3-oxo-1-[2-oxo-2-(4-phenylanilino)ethyl]piperazin-1-ium-2-yl]acetate is sourced from PubChem (CID 8561893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).