methyl 2-[(2R)-1-[2-(3-bromo-4-methylanilino)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate

C16H20BrN3O4 — CID 8562422

IUPACmethyl 2-[(2R)-1-[2-(3-bromo-4-methylanilino)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate
SMILESCOC(=O)C[C@@H]1C(=O)NCCN1CC(=O)Nc1ccc(C)c(Br)c1
InChIInChI=1S/C16H20BrN3O4/c1-10-3-4-11(7-12(10)17)19-14(21)9-20-6-5-18-16(23)13(20)8-15(22)24-2/h3-4,7,13H,5-6,8-9H2,1-2H3,(H,18,23)(H,19,21)/t13-/m1/s1
InChIKeyYIFHKVIESMKITI-CYBMUJFWSA-N
MW398.26 g/mol
LogP1.06
Rot. Bonds5

About methyl 2-[(2R)-1-[2-(3-bromo-4-methylanilino)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate

methyl 2-[(2R)-1-[2-(3-bromo-4-methylanilino)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate (PubChem CID 8562422) has the molecular formula C16H20BrN3O4 and a molecular weight of 398.26 g/mol. Its IUPAC name is methyl 2-[(2R)-1-[2-(3-bromo-4-methylanilino)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2R)-1-[2-(3-bromo-4-methylanilino)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate
PubChem CID8562422
Molecular FormulaC16H20BrN3O4
Molecular Weight398.26 g/mol
Exact Mass397.06
IUPAC Namemethyl 2-[(2R)-1-[2-(3-bromo-4-methylanilino)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate
SMILESCOC(=O)C[C@@H]1C(=O)NCCN1CC(=O)Nc1ccc(C)c(Br)c1
InChIInChI=1S/C16H20BrN3O4/c1-10-3-4-11(7-12(10)17)19-14(21)9-20-6-5-18-16(23)13(20)8-15(22)24-2/h3-4,7,13H,5-6,8-9H2,1-2H3,(H,18,23)(H,19,21)/t13-/m1/s1
InChIKeyYIFHKVIESMKITI-CYBMUJFWSA-N
XLogP1.06
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.26
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 2-[(2R)-1-[2-(3-bromo-4-methylanilino)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate with MolForge

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Related Compounds

methyl 2-[(2R)-1-[2-(3,4-dimethoxyanilino)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate
CID 8561434
methyl 2-[(2R)-1-[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate
CID 8562313
methyl 2-[(2R)-1-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate
CID 8561002
ethyl 4-[[2-[(2R)-2-(2-methoxy-2-oxoethyl)-3-oxopiperazin-1-yl]acetyl]amino]benzoate
CID 8561303
methyl 2-[1-[2-(3-iodoanilino)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate
CID 46820582
propyl 2-[1-[2-(3,5-dimethylanilino)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate
CID 54819883
methyl 2-[(2S)-1-[2-(2,5-dichloroanilino)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate
CID 8560905
methyl 2-[(2S)-1-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate
CID 8561617
butyl 2-[1-[2-[4-(2-methoxyethoxy)anilino]-2-oxoethyl]-3-oxopiperazin-2-yl]acetate
CID 54823089
propyl 2-[1-[2-(4-fluoroanilino)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate
CID 54819756
propyl 2-[1-[2-(3-methoxyanilino)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate
CID 54819589
methyl 2-[1-[2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl]-3-oxopiperazin-2-yl]acetate
CID 46820560

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2R)-1-[2-(3-bromo-4-methylanilino)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate?
The IUPAC name of methyl 2-[(2R)-1-[2-(3-bromo-4-methylanilino)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate (CID 8562422) is methyl 2-[(2R)-1-[2-(3-bromo-4-methylanilino)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate.
What is the SMILES notation for methyl 2-[(2R)-1-[2-(3-bromo-4-methylanilino)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate?
The canonical SMILES for methyl 2-[(2R)-1-[2-(3-bromo-4-methylanilino)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate is COC(=O)C[C@@H]1C(=O)NCCN1CC(=O)Nc1ccc(C)c(Br)c1.
What is the InChIKey of methyl 2-[(2R)-1-[2-(3-bromo-4-methylanilino)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate?
The InChIKey is YIFHKVIESMKITI-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H20BrN3O4/c1-10-3-4-11(7-12(10)17)19-14(21)9-20-6-5-18-16(23)13(20)8-15(22)24-2/h3-4,7,13H,5-6,8-9H2,1-2H3,(H,18,23)(H,19,21)/t13-/m1/s1.
What are the key properties of methyl 2-[(2R)-1-[2-(3-bromo-4-methylanilino)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate?
methyl 2-[(2R)-1-[2-(3-bromo-4-methylanilino)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate has a molecular weight of 398.26 g/mol, XLogP of 1.06, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2R)-1-[2-(3-bromo-4-methylanilino)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate is sourced from PubChem (CID 8562422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).