ethyl 5-[(3-methyl-2-oxopiperazin-1-yl)methyl]-1,2-oxazole-3-carboxylate

C12H17N3O4 — CID 53406921

IUPACethyl 5-[(3-methyl-2-oxopiperazin-1-yl)methyl]-1,2-oxazole-3-carboxylate
SMILESCCOC(=O)c1cc(CN2CCNC(C)C2=O)on1
InChIInChI=1S/C12H17N3O4/c1-3-18-12(17)10-6-9(19-14-10)7-15-5-4-13-8(2)11(15)16/h6,8,13H,3-5,7H2,1-2H3
InChIKeyXIXHJZIVIAACBM-UHFFFAOYSA-N
MW267.28 g/mol
LogP0.17
Rot. Bonds4

About ethyl 5-[(3-methyl-2-oxopiperazin-1-yl)methyl]-1,2-oxazole-3-carboxylate

ethyl 5-[(3-methyl-2-oxopiperazin-1-yl)methyl]-1,2-oxazole-3-carboxylate (PubChem CID 53406921) has the molecular formula C12H17N3O4 and a molecular weight of 267.28 g/mol. Its IUPAC name is ethyl 5-[(3-methyl-2-oxopiperazin-1-yl)methyl]-1,2-oxazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(3-methyl-2-oxopiperazin-1-yl)methyl]-1,2-oxazole-3-carboxylate
PubChem CID53406921
Molecular FormulaC12H17N3O4
Molecular Weight267.28 g/mol
Exact Mass267.12
IUPAC Nameethyl 5-[(3-methyl-2-oxopiperazin-1-yl)methyl]-1,2-oxazole-3-carboxylate
SMILESCCOC(=O)c1cc(CN2CCNC(C)C2=O)on1
InChIInChI=1S/C12H17N3O4/c1-3-18-12(17)10-6-9(19-14-10)7-15-5-4-13-8(2)11(15)16/h6,8,13H,3-5,7H2,1-2H3
InChIKeyXIXHJZIVIAACBM-UHFFFAOYSA-N
XLogP0.17
TPSA84.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 50.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 5-[(3-amino-1,2,4-triazol-1-yl)methyl]-1,2-oxazole-3-carboxylate
CID 46949174
3-methyl-1-[(5-methyl-3-pyridinyl)methyl]piperazin-2-one
CID 102878684
(3R)-3-methyl-1-[(4-methylphenyl)methyl]piperazin-2-one
CID 26365979
1-[(3,5-dimethylphenyl)methyl]-3-methyl-1,4-diazepan-2-one
CID 63258782
ethyl 5-(oxetan-3-yl)-1,2-oxazole-3-carboxylate
CID 146220661
ethyl 5-tridecyl-1,2-oxazole-3-carboxylate
CID 13169319
1-[(5-bromo-3-pyridinyl)methyl]-3-methylpiperazin-2-one
CID 104810261
5-[(2,5-dioxo-4-propylpiperazin-1-yl)methyl]-1,2-oxazole-3-carboxylic acid
CID 79937560
ethyl 5-(1-oxo-2,8-diazaspiro[4.5]decan-2-yl)-1,2-oxazole-3-carboxylate
CID 121313979
ethyl 5-(aminomethyl)-1,2-oxazole-3-carboxylate;2,2,2-trifluoroacetic acid
CID 68804151
ethyl 5-(2-phenylethyl)-1,2-oxazole-3-carboxylate
CID 90326174
6-[(3-ethoxycarbonyl-1,2-oxazol-5-yl)methoxycarbonylamino]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid
CID 67607889

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(3-methyl-2-oxopiperazin-1-yl)methyl]-1,2-oxazole-3-carboxylate?
The IUPAC name of ethyl 5-[(3-methyl-2-oxopiperazin-1-yl)methyl]-1,2-oxazole-3-carboxylate (CID 53406921) is ethyl 5-[(3-methyl-2-oxopiperazin-1-yl)methyl]-1,2-oxazole-3-carboxylate.
What is the SMILES notation for ethyl 5-[(3-methyl-2-oxopiperazin-1-yl)methyl]-1,2-oxazole-3-carboxylate?
The canonical SMILES for ethyl 5-[(3-methyl-2-oxopiperazin-1-yl)methyl]-1,2-oxazole-3-carboxylate is CCOC(=O)c1cc(CN2CCNC(C)C2=O)on1.
What is the InChIKey of ethyl 5-[(3-methyl-2-oxopiperazin-1-yl)methyl]-1,2-oxazole-3-carboxylate?
The InChIKey is XIXHJZIVIAACBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4/c1-3-18-12(17)10-6-9(19-14-10)7-15-5-4-13-8(2)11(15)16/h6,8,13H,3-5,7H2,1-2H3.
What are the key properties of ethyl 5-[(3-methyl-2-oxopiperazin-1-yl)methyl]-1,2-oxazole-3-carboxylate?
ethyl 5-[(3-methyl-2-oxopiperazin-1-yl)methyl]-1,2-oxazole-3-carboxylate has a molecular weight of 267.28 g/mol, XLogP of 0.17, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(3-methyl-2-oxopiperazin-1-yl)methyl]-1,2-oxazole-3-carboxylate is sourced from PubChem (CID 53406921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).