ethyl 2-[[2-[(2S)-3-oxopiperazin-1-ium-2-yl]acetyl]amino]benzoate

C15H20N3O4+ — CID 7273598

IUPACethyl 2-[[2-[(2S)-3-oxopiperazin-1-ium-2-yl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)C[C@@H]1[NH2+]CCNC1=O
InChIInChI=1S/C15H19N3O4/c1-2-22-15(21)10-5-3-4-6-11(10)18-13(19)9-12-14(20)17-8-7-16-12/h3-6,12,16H,2,7-9H2,1H3,(H,17,20)(H,18,19)/p+1/t12-/m0/s1
InChIKeyOIPAFJCKSWLIMI-LBPRGKRZSA-O
MW306.34 g/mol
LogP-0.75
Rot. Bonds5

About ethyl 2-[[2-[(2S)-3-oxopiperazin-1-ium-2-yl]acetyl]amino]benzoate

ethyl 2-[[2-[(2S)-3-oxopiperazin-1-ium-2-yl]acetyl]amino]benzoate (PubChem CID 7273598) has the molecular formula C15H20N3O4+ and a molecular weight of 306.34 g/mol. Its IUPAC name is ethyl 2-[[2-[(2S)-3-oxopiperazin-1-ium-2-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[2-[(2S)-3-oxopiperazin-1-ium-2-yl]acetyl]amino]benzoate
PubChem CID7273598
Molecular FormulaC15H20N3O4+
Molecular Weight306.34 g/mol
Exact Mass306.14
IUPAC Nameethyl 2-[[2-[(2S)-3-oxopiperazin-1-ium-2-yl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)C[C@@H]1[NH2+]CCNC1=O
InChIInChI=1S/C15H19N3O4/c1-2-22-15(21)10-5-3-4-6-11(10)18-13(19)9-12-14(20)17-8-7-16-12/h3-6,12,16H,2,7-9H2,1H3,(H,17,20)(H,18,19)/p+1/t12-/m0/s1
InChIKeyOIPAFJCKSWLIMI-LBPRGKRZSA-O
XLogP-0.75
TPSA101.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.34
LogP ≤ 5-0.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze ethyl 2-[[2-[(2S)-3-oxopiperazin-1-ium-2-yl]acetyl]amino]benzoate with MolForge

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Related Compounds

ethyl 2-[[2-[(2R)-3-oxopiperazin-2-yl]acetyl]amino]benzoate
CID 7273597
2-(3-oxopiperazin-1-ium-2-yl)-N-[2-(trifluoromethyl)phenyl]acetamide
CID 4067396
ethyl 2-(propanoylamino)benzoate
CID 4190428
ethyl 2-[[2-(2,5-dioxoimidazolidin-1-yl)acetyl]amino]benzoate
CID 110686826
dimethyl 5-[[2-[(2R)-3-oxopiperazin-1-ium-2-yl]acetyl]amino]benzene-1,3-dicarboxylate
CID 6956121
ethyl 2-[[2-(1-aminocyclobutyl)acetyl]amino]benzoate
CID 79854988
[2-(2-ethoxycarbonylanilino)-2-oxoethyl] 2-oxo-1H-pyridine-3-carboxylate
CID 2423105
ethyl 2-[[2-[(2S)-6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]amino]benzoate
CID 1188525
ethyl 2-[[2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]amino]benzoate
CID 2918421
ethyl 2-[[2-(2-methoxycarbonylanilino)-2-oxoethyl]amino]benzoate
CID 109010102
ethyl 2-[[2-(2-phenylethylamino)acetyl]amino]benzoate
CID 108999964
ethyl 2-[[2-(2-cyclohexylacetyl)oxyacetyl]amino]benzoate
CID 24686043

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[(2S)-3-oxopiperazin-1-ium-2-yl]acetyl]amino]benzoate?
The IUPAC name of ethyl 2-[[2-[(2S)-3-oxopiperazin-1-ium-2-yl]acetyl]amino]benzoate (CID 7273598) is ethyl 2-[[2-[(2S)-3-oxopiperazin-1-ium-2-yl]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[2-[(2S)-3-oxopiperazin-1-ium-2-yl]acetyl]amino]benzoate?
The canonical SMILES for ethyl 2-[[2-[(2S)-3-oxopiperazin-1-ium-2-yl]acetyl]amino]benzoate is CCOC(=O)c1ccccc1NC(=O)C[C@@H]1[NH2+]CCNC1=O.
What is the InChIKey of ethyl 2-[[2-[(2S)-3-oxopiperazin-1-ium-2-yl]acetyl]amino]benzoate?
The InChIKey is OIPAFJCKSWLIMI-LBPRGKRZSA-O. The full InChI is InChI=1S/C15H19N3O4/c1-2-22-15(21)10-5-3-4-6-11(10)18-13(19)9-12-14(20)17-8-7-16-12/h3-6,12,16H,2,7-9H2,1H3,(H,17,20)(H,18,19)/p+1/t12-/m0/s1.
What are the key properties of ethyl 2-[[2-[(2S)-3-oxopiperazin-1-ium-2-yl]acetyl]amino]benzoate?
ethyl 2-[[2-[(2S)-3-oxopiperazin-1-ium-2-yl]acetyl]amino]benzoate has a molecular weight of 306.34 g/mol, XLogP of -0.75, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[(2S)-3-oxopiperazin-1-ium-2-yl]acetyl]amino]benzoate is sourced from PubChem (CID 7273598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).