methyl 4-[[2-[(2S)-3-oxopiperazin-1-ium-2-yl]acetyl]amino]benzoate

C14H18N3O4+ — CID 6923407

IUPACmethyl 4-[[2-[(2S)-3-oxopiperazin-1-ium-2-yl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)C[C@@H]2[NH2+]CCNC2=O)cc1
InChIInChI=1S/C14H17N3O4/c1-21-14(20)9-2-4-10(5-3-9)17-12(18)8-11-13(19)16-7-6-15-11/h2-5,11,15H,6-8H2,1H3,(H,16,19)(H,17,18)/p+1/t11-/m0/s1
InChIKeyFYQDLDQZUKTQQQ-NSHDSACASA-O
MW292.32 g/mol
LogP-1.14
Rot. Bonds4

About methyl 4-[[2-[(2S)-3-oxopiperazin-1-ium-2-yl]acetyl]amino]benzoate

methyl 4-[[2-[(2S)-3-oxopiperazin-1-ium-2-yl]acetyl]amino]benzoate (PubChem CID 6923407) has the molecular formula C14H18N3O4+ and a molecular weight of 292.32 g/mol. Its IUPAC name is methyl 4-[[2-[(2S)-3-oxopiperazin-1-ium-2-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[(2S)-3-oxopiperazin-1-ium-2-yl]acetyl]amino]benzoate
PubChem CID6923407
Molecular FormulaC14H18N3O4+
Molecular Weight292.32 g/mol
Exact Mass292.13
IUPAC Namemethyl 4-[[2-[(2S)-3-oxopiperazin-1-ium-2-yl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)C[C@@H]2[NH2+]CCNC2=O)cc1
InChIInChI=1S/C14H17N3O4/c1-21-14(20)9-2-4-10(5-3-9)17-12(18)8-11-13(19)16-7-6-15-11/h2-5,11,15H,6-8H2,1H3,(H,16,19)(H,17,18)/p+1/t11-/m0/s1
InChIKeyFYQDLDQZUKTQQQ-NSHDSACASA-O
XLogP-1.14
TPSA101.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.32
LogP ≤ 5-1.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze methyl 4-[[2-[(2S)-3-oxopiperazin-1-ium-2-yl]acetyl]amino]benzoate with MolForge

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Related Compounds

dimethyl 5-[[2-[(2R)-3-oxopiperazin-1-ium-2-yl]acetyl]amino]benzene-1,3-dicarboxylate
CID 6956121
N-(4-fluorophenyl)-2-[(2S)-3-oxopiperazin-1-ium-2-yl]acetamide
CID 6956092
N-(4-chlorophenyl)-2-[(2S)-3-oxopiperazin-1-ium-2-yl]acetamide
CID 7325308
N-[4-(difluoromethoxy)phenyl]-2-[(2R)-3-oxopiperazin-1-ium-2-yl]acetamide
CID 7273609
ethyl 4-[[2-(3-oxopiperazin-2-yl)acetyl]amino]benzoate
CID 2956537
methyl 4-[(2-sulfanylacetyl)amino]benzoate
CID 59707367
methyl 4-[(2-morpholin-2-ylacetyl)amino]benzoate;hydrochloride
CID 119671383
methyl 4-[[2-[2-[2-(2-methylpropoxy)-2-oxoethyl]-3-oxopiperazin-1-yl]acetyl]amino]benzoate
CID 54822665
methyl 4-[(2-bromoacetyl)amino]benzoate
CID 3416406
methyl 4-[[2-(6,7-dimethyl-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl)acetyl]amino]benzoate
CID 2910994
methyl 4-[[2-[(2R)-6,7-dimethyl-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl]acetyl]amino]benzoate
CID 1073078
methyl 4-[[2-(2-bicyclo[2.2.1]heptanyl)acetyl]amino]benzoate
CID 43404005

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[(2S)-3-oxopiperazin-1-ium-2-yl]acetyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-[(2S)-3-oxopiperazin-1-ium-2-yl]acetyl]amino]benzoate (CID 6923407) is methyl 4-[[2-[(2S)-3-oxopiperazin-1-ium-2-yl]acetyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-[(2S)-3-oxopiperazin-1-ium-2-yl]acetyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-[(2S)-3-oxopiperazin-1-ium-2-yl]acetyl]amino]benzoate is COC(=O)c1ccc(NC(=O)C[C@@H]2[NH2+]CCNC2=O)cc1.
What is the InChIKey of methyl 4-[[2-[(2S)-3-oxopiperazin-1-ium-2-yl]acetyl]amino]benzoate?
The InChIKey is FYQDLDQZUKTQQQ-NSHDSACASA-O. The full InChI is InChI=1S/C14H17N3O4/c1-21-14(20)9-2-4-10(5-3-9)17-12(18)8-11-13(19)16-7-6-15-11/h2-5,11,15H,6-8H2,1H3,(H,16,19)(H,17,18)/p+1/t11-/m0/s1.
What are the key properties of methyl 4-[[2-[(2S)-3-oxopiperazin-1-ium-2-yl]acetyl]amino]benzoate?
methyl 4-[[2-[(2S)-3-oxopiperazin-1-ium-2-yl]acetyl]amino]benzoate has a molecular weight of 292.32 g/mol, XLogP of -1.14, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[(2S)-3-oxopiperazin-1-ium-2-yl]acetyl]amino]benzoate is sourced from PubChem (CID 6923407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).