methyl 2-[(2R)-1-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate

C16H20ClN3O5 — CID 8561002

IUPACmethyl 2-[(2R)-1-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate
SMILESCOC(=O)C[C@@H]1C(=O)NCCN1CC(=O)Nc1ccc(OC)c(Cl)c1
InChIInChI=1S/C16H20ClN3O5/c1-24-13-4-3-10(7-11(13)17)19-14(21)9-20-6-5-18-16(23)12(20)8-15(22)25-2/h3-4,7,12H,5-6,8-9H2,1-2H3,(H,18,23)(H,19,21)/t12-/m1/s1
InChIKeyYYRDRNPKYGRTHL-GFCCVEGCSA-N
MW369.81 g/mol
LogP0.65
Rot. Bonds6

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

methyl 2-[(2R)-1-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate (PubChem CID 8561002) has the molecular formula C16H20ClN3O5 and a molecular weight of 369.81 g/mol. Its IUPAC name is methyl 2-[(2R)-1-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2R)-1-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate
PubChem CID8561002
Molecular FormulaC16H20ClN3O5
Molecular Weight369.81 g/mol
Exact Mass369.11
IUPAC Namemethyl 2-[(2R)-1-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate
SMILESCOC(=O)C[C@@H]1C(=O)NCCN1CC(=O)Nc1ccc(OC)c(Cl)c1
InChIInChI=1S/C16H20ClN3O5/c1-24-13-4-3-10(7-11(13)17)19-14(21)9-20-6-5-18-16(23)12(20)8-15(22)25-2/h3-4,7,12H,5-6,8-9H2,1-2H3,(H,18,23)(H,19,21)/t12-/m1/s1
InChIKeyYYRDRNPKYGRTHL-GFCCVEGCSA-N
XLogP0.65
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.81
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 2-[(2R)-1-[2-(3-chloro-4-methoxyanilino)-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-[(2S)-1-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate
CID 8561617
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-bromo-4-methylanilino)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate
CID 8562422
methyl 2-[1-[2-(3-iodoanilino)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate
CID 46820582
methyl 2-[(2S)-1-[2-(2,5-dichloroanilino)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate
CID 8560905
ethyl 4-[[2-[(2R)-2-(2-methoxy-2-oxoethyl)-3-oxopiperazin-1-yl]acetyl]amino]benzoate
CID 8561303
propyl 2-[1-[2-(3-methoxyanilino)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate
CID 54819589
butyl 2-[1-[2-(3-chloroanilino)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate
CID 54822781
methyl 2-[(2S)-1-[2-(2-ethoxyanilino)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate
CID 8560991
propyl 2-[1-[2-(4-fluoroanilino)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate
CID 54819756
butyl 2-[1-[2-(4-butoxyanilino)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate
CID 54822905

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2R)-1-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate?
The IUPAC name of methyl 2-[(2R)-1-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate (CID 8561002) is methyl 2-[(2R)-1-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate.
What is the SMILES notation for methyl 2-[(2R)-1-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate?
The canonical SMILES for methyl 2-[(2R)-1-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate is COC(=O)C[C@@H]1C(=O)NCCN1CC(=O)Nc1ccc(OC)c(Cl)c1.
What is the InChIKey of methyl 2-[(2R)-1-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate?
The InChIKey is YYRDRNPKYGRTHL-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H20ClN3O5/c1-24-13-4-3-10(7-11(13)17)19-14(21)9-20-6-5-18-16(23)12(20)8-15(22)25-2/h3-4,7,12H,5-6,8-9H2,1-2H3,(H,18,23)(H,19,21)/t12-/m1/s1.
What are the key properties of methyl 2-[(2R)-1-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate?
methyl 2-[(2R)-1-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate has a molecular weight of 369.81 g/mol, XLogP of 0.65, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2R)-1-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate is sourced from PubChem (CID 8561002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).