methyl 2-[(2R)-1-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]-3-oxopiperazin-1-ium-2-yl]acetate

C16H21ClN3O4+ — CID 8560915

IUPACmethyl 2-[(2R)-1-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]-3-oxopiperazin-1-ium-2-yl]acetate
SMILESCOC(=O)C[C@@H]1C(=O)NCC[NH+]1CC(=O)NCc1ccccc1Cl
InChIInChI=1S/C16H20ClN3O4/c1-24-15(22)8-13-16(23)18-6-7-20(13)10-14(21)19-9-11-4-2-3-5-12(11)17/h2-5,13H,6-10H2,1H3,(H,18,23)(H,19,21)/p+1/t13-/m1/s1
InChIKeyIABDWODFIGUEJP-CYBMUJFWSA-O
MW354.81 g/mol
LogP-1.10
Rot. Bonds6

About methyl 2-[(2R)-1-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]-3-oxopiperazin-1-ium-2-yl]acetate

methyl 2-[(2R)-1-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]-3-oxopiperazin-1-ium-2-yl]acetate (PubChem CID 8560915) has the molecular formula C16H21ClN3O4+ and a molecular weight of 354.81 g/mol. Its IUPAC name is methyl 2-[(2R)-1-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]-3-oxopiperazin-1-ium-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2R)-1-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]-3-oxopiperazin-1-ium-2-yl]acetate
PubChem CID8560915
Molecular FormulaC16H21ClN3O4+
Molecular Weight354.81 g/mol
Exact Mass354.12
IUPAC Namemethyl 2-[(2R)-1-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]-3-oxopiperazin-1-ium-2-yl]acetate
SMILESCOC(=O)C[C@@H]1C(=O)NCC[NH+]1CC(=O)NCc1ccccc1Cl
InChIInChI=1S/C16H20ClN3O4/c1-24-15(22)8-13-16(23)18-6-7-20(13)10-14(21)19-9-11-4-2-3-5-12(11)17/h2-5,13H,6-10H2,1H3,(H,18,23)(H,19,21)/p+1/t13-/m1/s1
InChIKeyIABDWODFIGUEJP-CYBMUJFWSA-O
XLogP-1.10
TPSA88.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.81
LogP ≤ 5-1.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze methyl 2-[(2R)-1-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]-3-oxopiperazin-1-ium-2-yl]acetate with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-[(2R)-3-oxo-1-[2-oxo-2-(4-phenylanilino)ethyl]piperazin-1-ium-2-yl]acetate
CID 8561893
methyl 2-[(2R)-1-[2-(5-chloro-2-fluoroanilino)-2-oxoethyl]-3-oxopiperazin-1-ium-2-yl]acetate
CID 8562614
N-[(2-chlorophenyl)methyl]-2-(3-oxopiperazin-2-yl)acetamide
CID 54794658
methyl 2-[(2S)-1-[2-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl]-3-oxopiperazin-1-ium-2-yl]acetate
CID 11929737
ethyl 1-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 8931441
N-[(2-chlorophenyl)methyl]-2-(2-methoxyethylamino)acetamide;hydrochloride
CID 119673533
methyl 2-[(2S)-1-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-3-oxopiperazin-1-ium-2-yl]acetate
CID 8562102
N-[(2-chlorophenyl)methyl]-3-[2-(4-methoxyphenoxy)ethylamino]propanamide
CID 109021354
N-[(2-chlorophenyl)methyl]-2-(4-ethyl-2,3-dioxopiperazin-1-yl)acetamide
CID 7190221
methyl 3-[[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]-methylamino]propanoate
CID 62011489
4-N-[(2-chlorophenyl)methyl]-1-N-(2-oxopyrrolidin-3-yl)piperidine-1,4-dicarboxamide
CID 122558552
ethyl 3-[(2-chlorophenyl)methylamino]-3-oxopropanoate
CID 23404876

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2R)-1-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]-3-oxopiperazin-1-ium-2-yl]acetate?
The IUPAC name of methyl 2-[(2R)-1-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]-3-oxopiperazin-1-ium-2-yl]acetate (CID 8560915) is methyl 2-[(2R)-1-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]-3-oxopiperazin-1-ium-2-yl]acetate.
What is the SMILES notation for methyl 2-[(2R)-1-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]-3-oxopiperazin-1-ium-2-yl]acetate?
The canonical SMILES for methyl 2-[(2R)-1-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]-3-oxopiperazin-1-ium-2-yl]acetate is COC(=O)C[C@@H]1C(=O)NCC[NH+]1CC(=O)NCc1ccccc1Cl.
What is the InChIKey of methyl 2-[(2R)-1-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]-3-oxopiperazin-1-ium-2-yl]acetate?
The InChIKey is IABDWODFIGUEJP-CYBMUJFWSA-O. The full InChI is InChI=1S/C16H20ClN3O4/c1-24-15(22)8-13-16(23)18-6-7-20(13)10-14(21)19-9-11-4-2-3-5-12(11)17/h2-5,13H,6-10H2,1H3,(H,18,23)(H,19,21)/p+1/t13-/m1/s1.
What are the key properties of methyl 2-[(2R)-1-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]-3-oxopiperazin-1-ium-2-yl]acetate?
methyl 2-[(2R)-1-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]-3-oxopiperazin-1-ium-2-yl]acetate has a molecular weight of 354.81 g/mol, XLogP of -1.10, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2R)-1-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]-3-oxopiperazin-1-ium-2-yl]acetate is sourced from PubChem (CID 8560915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).