methyl 2-[(2S)-1-[2-(3-methoxyanilino)-2-oxoethyl]-3-oxopiperazin-1-ium-2-yl]acetate

C16H22N3O5+ — CID 8560547

IUPACmethyl 2-[(2S)-1-[2-(3-methoxyanilino)-2-oxoethyl]-3-oxopiperazin-1-ium-2-yl]acetate
SMILESCOC(=O)C[C@H]1C(=O)NCC[NH+]1CC(=O)Nc1cccc(OC)c1
InChIInChI=1S/C16H21N3O5/c1-23-12-5-3-4-11(8-12)18-14(20)10-19-7-6-17-16(22)13(19)9-15(21)24-2/h3-5,8,13H,6-7,9-10H2,1-2H3,(H,17,22)(H,18,20)/p+1/t13-/m0/s1
InChIKeyZKJCDKNAONTBNL-ZDUSSCGKSA-O
MW336.37 g/mol
LogP-1.42
Rot. Bonds6

About methyl 2-[(2S)-1-[2-(3-methoxyanilino)-2-oxoethyl]-3-oxopiperazin-1-ium-2-yl]acetate

methyl 2-[(2S)-1-[2-(3-methoxyanilino)-2-oxoethyl]-3-oxopiperazin-1-ium-2-yl]acetate (PubChem CID 8560547) has the molecular formula C16H22N3O5+ and a molecular weight of 336.37 g/mol. Its IUPAC name is methyl 2-[(2S)-1-[2-(3-methoxyanilino)-2-oxoethyl]-3-oxopiperazin-1-ium-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2S)-1-[2-(3-methoxyanilino)-2-oxoethyl]-3-oxopiperazin-1-ium-2-yl]acetate
PubChem CID8560547
Molecular FormulaC16H22N3O5+
Molecular Weight336.37 g/mol
Exact Mass336.16
IUPAC Namemethyl 2-[(2S)-1-[2-(3-methoxyanilino)-2-oxoethyl]-3-oxopiperazin-1-ium-2-yl]acetate
SMILESCOC(=O)C[C@H]1C(=O)NCC[NH+]1CC(=O)Nc1cccc(OC)c1
InChIInChI=1S/C16H21N3O5/c1-23-12-5-3-4-11(8-12)18-14(20)10-19-7-6-17-16(22)13(19)9-15(21)24-2/h3-5,8,13H,6-7,9-10H2,1-2H3,(H,17,22)(H,18,20)/p+1/t13-/m0/s1
InChIKeyZKJCDKNAONTBNL-ZDUSSCGKSA-O
XLogP-1.42
TPSA98.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.37
LogP ≤ 5-1.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze methyl 2-[(2S)-1-[2-(3-methoxyanilino)-2-oxoethyl]-3-oxopiperazin-1-ium-2-yl]acetate with MolForge

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Related Compounds

methyl 2-[(2R)-1-[2-(2,4-dimethoxyanilino)-2-oxoethyl]-3-oxopiperazin-1-ium-2-yl]acetate
CID 8561806
methyl 2-[(2S)-3-oxo-1-[2-oxo-2-(2-phenylanilino)ethyl]piperazin-1-ium-2-yl]acetate
CID 8562050
methyl 2-[(2R)-1-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]-3-oxopiperazin-1-ium-2-yl]acetate
CID 8560915
N-(3-methoxyphenyl)-2-(3-oxothiomorpholin-2-yl)acetamide
CID 3161808
2-[4-[2-(4-methoxyphenoxy)ethyl]piperazine-1,4-diium-1-yl]-N-(3-methoxyphenyl)acetamide
CID 9259161
2-(azocan-1-ium-1-yl)-N-(3-methoxyphenyl)acetamide
CID 8583684
propyl 2-[1-[2-(3-methoxyanilino)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate
CID 54819589
2-(2,5-dioxoimidazolidin-4-yl)-N-(3-methoxyphenyl)acetamide
CID 47150004
methyl 2-[(1S)-2-[2-(4-fluoroanilino)-2-oxoethyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]acetate
CID 9250941
N-(3-methoxyphenyl)-2-[(4S)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetamide
CID 8999717
2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(3-methoxyphenyl)acetamide
CID 9134996
N-(3-methoxyphenyl)-2-pyrrolidin-3-yloxyacetamide
CID 62327564

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2S)-1-[2-(3-methoxyanilino)-2-oxoethyl]-3-oxopiperazin-1-ium-2-yl]acetate?
The IUPAC name of methyl 2-[(2S)-1-[2-(3-methoxyanilino)-2-oxoethyl]-3-oxopiperazin-1-ium-2-yl]acetate (CID 8560547) is methyl 2-[(2S)-1-[2-(3-methoxyanilino)-2-oxoethyl]-3-oxopiperazin-1-ium-2-yl]acetate.
What is the SMILES notation for methyl 2-[(2S)-1-[2-(3-methoxyanilino)-2-oxoethyl]-3-oxopiperazin-1-ium-2-yl]acetate?
The canonical SMILES for methyl 2-[(2S)-1-[2-(3-methoxyanilino)-2-oxoethyl]-3-oxopiperazin-1-ium-2-yl]acetate is COC(=O)C[C@H]1C(=O)NCC[NH+]1CC(=O)Nc1cccc(OC)c1.
What is the InChIKey of methyl 2-[(2S)-1-[2-(3-methoxyanilino)-2-oxoethyl]-3-oxopiperazin-1-ium-2-yl]acetate?
The InChIKey is ZKJCDKNAONTBNL-ZDUSSCGKSA-O. The full InChI is InChI=1S/C16H21N3O5/c1-23-12-5-3-4-11(8-12)18-14(20)10-19-7-6-17-16(22)13(19)9-15(21)24-2/h3-5,8,13H,6-7,9-10H2,1-2H3,(H,17,22)(H,18,20)/p+1/t13-/m0/s1.
What are the key properties of methyl 2-[(2S)-1-[2-(3-methoxyanilino)-2-oxoethyl]-3-oxopiperazin-1-ium-2-yl]acetate?
methyl 2-[(2S)-1-[2-(3-methoxyanilino)-2-oxoethyl]-3-oxopiperazin-1-ium-2-yl]acetate has a molecular weight of 336.37 g/mol, XLogP of -1.42, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2S)-1-[2-(3-methoxyanilino)-2-oxoethyl]-3-oxopiperazin-1-ium-2-yl]acetate is sourced from PubChem (CID 8560547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).