dimethyl (4S,5S)-3-[(Z)-N-hydroxy-C-phenylcarbonimidoyl]-4,5-dihydro-1,2-oxazole-4,5-dicarboxylate

C14H14N2O6 — CID 155935830

IUPACdimethyl (4S,5S)-3-[(Z)-N-hydroxy-C-phenylcarbonimidoyl]-4,5-dihydro-1,2-oxazole-4,5-dicarboxylate
SMILESCOC(=O)[C@H]1C(/C(=N\O)c2ccccc2)=NO[C@@H]1C(=O)OC
InChIInChI=1S/C14H14N2O6/c1-20-13(17)9-11(16-22-12(9)14(18)21-2)10(15-19)8-6-4-3-5-7-8/h3-7,9,12,19H,1-2H3/b15-10-/t9-,12-/m0/s1
InChIKeySXJVSGGOWZBUSE-USPPKXLHSA-N
MW306.27 g/mol
LogP0.58
Rot. Bonds4

About dimethyl (4S,5S)-3-[(Z)-N-hydroxy-C-phenylcarbonimidoyl]-4,5-dihydro-1,2-oxazole-4,5-dicarboxylate

dimethyl (4S,5S)-3-[(Z)-N-hydroxy-C-phenylcarbonimidoyl]-4,5-dihydro-1,2-oxazole-4,5-dicarboxylate (PubChem CID 155935830) has the molecular formula C14H14N2O6 and a molecular weight of 306.27 g/mol. Its IUPAC name is dimethyl (4S,5S)-3-[(Z)-N-hydroxy-C-phenylcarbonimidoyl]-4,5-dihydro-1,2-oxazole-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl (4S,5S)-3-[(Z)-N-hydroxy-C-phenylcarbonimidoyl]-4,5-dihydro-1,2-oxazole-4,5-dicarboxylate
PubChem CID155935830
Molecular FormulaC14H14N2O6
Molecular Weight306.27 g/mol
Exact Mass306.09
IUPAC Namedimethyl (4S,5S)-3-[(Z)-N-hydroxy-C-phenylcarbonimidoyl]-4,5-dihydro-1,2-oxazole-4,5-dicarboxylate
SMILESCOC(=O)[C@H]1C(/C(=N\O)c2ccccc2)=NO[C@@H]1C(=O)OC
InChIInChI=1S/C14H14N2O6/c1-20-13(17)9-11(16-22-12(9)14(18)21-2)10(15-19)8-6-4-3-5-7-8/h3-7,9,12,19H,1-2H3/b15-10-/t9-,12-/m0/s1
InChIKeySXJVSGGOWZBUSE-USPPKXLHSA-N
XLogP0.58
TPSA106.78 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.27
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl (4S,5S)-3-[(Z)-N-hydroxy-C-phenylcarbonimidoyl]-4,5-dihydro-1,2-oxazole-4,5-dicarboxylate?
The IUPAC name of dimethyl (4S,5S)-3-[(Z)-N-hydroxy-C-phenylcarbonimidoyl]-4,5-dihydro-1,2-oxazole-4,5-dicarboxylate (CID 155935830) is dimethyl (4S,5S)-3-[(Z)-N-hydroxy-C-phenylcarbonimidoyl]-4,5-dihydro-1,2-oxazole-4,5-dicarboxylate.
What is the SMILES notation for dimethyl (4S,5S)-3-[(Z)-N-hydroxy-C-phenylcarbonimidoyl]-4,5-dihydro-1,2-oxazole-4,5-dicarboxylate?
The canonical SMILES for dimethyl (4S,5S)-3-[(Z)-N-hydroxy-C-phenylcarbonimidoyl]-4,5-dihydro-1,2-oxazole-4,5-dicarboxylate is COC(=O)[C@H]1C(/C(=N\O)c2ccccc2)=NO[C@@H]1C(=O)OC.
What is the InChIKey of dimethyl (4S,5S)-3-[(Z)-N-hydroxy-C-phenylcarbonimidoyl]-4,5-dihydro-1,2-oxazole-4,5-dicarboxylate?
The InChIKey is SXJVSGGOWZBUSE-USPPKXLHSA-N. The full InChI is InChI=1S/C14H14N2O6/c1-20-13(17)9-11(16-22-12(9)14(18)21-2)10(15-19)8-6-4-3-5-7-8/h3-7,9,12,19H,1-2H3/b15-10-/t9-,12-/m0/s1.
What are the key properties of dimethyl (4S,5S)-3-[(Z)-N-hydroxy-C-phenylcarbonimidoyl]-4,5-dihydro-1,2-oxazole-4,5-dicarboxylate?
dimethyl (4S,5S)-3-[(Z)-N-hydroxy-C-phenylcarbonimidoyl]-4,5-dihydro-1,2-oxazole-4,5-dicarboxylate has a molecular weight of 306.27 g/mol, XLogP of 0.58, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (4S,5S)-3-[(Z)-N-hydroxy-C-phenylcarbonimidoyl]-4,5-dihydro-1,2-oxazole-4,5-dicarboxylate is sourced from PubChem (CID 155935830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).