dimethyl (4S,5R)-3-(methylcarbamoyl)-4,5-dihydro-1,2-oxazole-4,5-dicarboxylate

C9H12N2O6 — CID 53359408

IUPACdimethyl (4S,5R)-3-(methylcarbamoyl)-4,5-dihydro-1,2-oxazole-4,5-dicarboxylate
SMILESCNC(=O)C1=NO[C@@H](C(=O)OC)[C@H]1C(=O)OC
InChIInChI=1S/C9H12N2O6/c1-10-7(12)5-4(8(13)15-2)6(17-11-5)9(14)16-3/h4,6H,1-3H3,(H,10,12)/t4-,6+/m0/s1
InChIKeyIEYQGVHLCJNGRF-UJURSFKZSA-N
MW244.20 g/mol
LogP-1.55
Rot. Bonds3

About dimethyl (4S,5R)-3-(methylcarbamoyl)-4,5-dihydro-1,2-oxazole-4,5-dicarboxylate

dimethyl (4S,5R)-3-(methylcarbamoyl)-4,5-dihydro-1,2-oxazole-4,5-dicarboxylate (PubChem CID 53359408) has the molecular formula C9H12N2O6 and a molecular weight of 244.20 g/mol. Its IUPAC name is dimethyl (4S,5R)-3-(methylcarbamoyl)-4,5-dihydro-1,2-oxazole-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl (4S,5R)-3-(methylcarbamoyl)-4,5-dihydro-1,2-oxazole-4,5-dicarboxylate
PubChem CID53359408
Molecular FormulaC9H12N2O6
Molecular Weight244.20 g/mol
Exact Mass244.07
IUPAC Namedimethyl (4S,5R)-3-(methylcarbamoyl)-4,5-dihydro-1,2-oxazole-4,5-dicarboxylate
SMILESCNC(=O)C1=NO[C@@H](C(=O)OC)[C@H]1C(=O)OC
InChIInChI=1S/C9H12N2O6/c1-10-7(12)5-4(8(13)15-2)6(17-11-5)9(14)16-3/h4,6H,1-3H3,(H,10,12)/t4-,6+/m0/s1
InChIKeyIEYQGVHLCJNGRF-UJURSFKZSA-N
XLogP-1.55
TPSA103.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.20
LogP ≤ 5-1.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of dimethyl (4S,5R)-3-(methylcarbamoyl)-4,5-dihydro-1,2-oxazole-4,5-dicarboxylate?
The IUPAC name of dimethyl (4S,5R)-3-(methylcarbamoyl)-4,5-dihydro-1,2-oxazole-4,5-dicarboxylate (CID 53359408) is dimethyl (4S,5R)-3-(methylcarbamoyl)-4,5-dihydro-1,2-oxazole-4,5-dicarboxylate.
What is the SMILES notation for dimethyl (4S,5R)-3-(methylcarbamoyl)-4,5-dihydro-1,2-oxazole-4,5-dicarboxylate?
The canonical SMILES for dimethyl (4S,5R)-3-(methylcarbamoyl)-4,5-dihydro-1,2-oxazole-4,5-dicarboxylate is CNC(=O)C1=NO[C@@H](C(=O)OC)[C@H]1C(=O)OC.
What is the InChIKey of dimethyl (4S,5R)-3-(methylcarbamoyl)-4,5-dihydro-1,2-oxazole-4,5-dicarboxylate?
The InChIKey is IEYQGVHLCJNGRF-UJURSFKZSA-N. The full InChI is InChI=1S/C9H12N2O6/c1-10-7(12)5-4(8(13)15-2)6(17-11-5)9(14)16-3/h4,6H,1-3H3,(H,10,12)/t4-,6+/m0/s1.
What are the key properties of dimethyl (4S,5R)-3-(methylcarbamoyl)-4,5-dihydro-1,2-oxazole-4,5-dicarboxylate?
dimethyl (4S,5R)-3-(methylcarbamoyl)-4,5-dihydro-1,2-oxazole-4,5-dicarboxylate has a molecular weight of 244.20 g/mol, XLogP of -1.55, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (4S,5R)-3-(methylcarbamoyl)-4,5-dihydro-1,2-oxazole-4,5-dicarboxylate is sourced from PubChem (CID 53359408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).