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

C15H16N2O7 — CID 155935950

IUPACdimethyl (4S,5S)-3-[(Z)-N-hydroxy-C-(3-methoxyphenyl)carbonimidoyl]-4,5-dihydro-1,2-oxazole-4,5-dicarboxylate
SMILESCOC(=O)[C@H]1C(/C(=N\O)c2cccc(OC)c2)=NO[C@@H]1C(=O)OC
InChIInChI=1S/C15H16N2O7/c1-21-9-6-4-5-8(7-9)11(16-20)12-10(14(18)22-2)13(24-17-12)15(19)23-3/h4-7,10,13,20H,1-3H3/b16-11-/t10-,13-/m0/s1
InChIKeyKGOTXRGSLDSLBA-GACZEVQISA-N
MW336.30 g/mol
LogP0.59
Rot. Bonds5

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

dimethyl (4S,5S)-3-[(Z)-N-hydroxy-C-(3-methoxyphenyl)carbonimidoyl]-4,5-dihydro-1,2-oxazole-4,5-dicarboxylate (PubChem CID 155935950) has the molecular formula C15H16N2O7 and a molecular weight of 336.30 g/mol. Its IUPAC name is dimethyl (4S,5S)-3-[(Z)-N-hydroxy-C-(3-methoxyphenyl)carbonimidoyl]-4,5-dihydro-1,2-oxazole-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl (4S,5S)-3-[(Z)-N-hydroxy-C-(3-methoxyphenyl)carbonimidoyl]-4,5-dihydro-1,2-oxazole-4,5-dicarboxylate
PubChem CID155935950
Molecular FormulaC15H16N2O7
Molecular Weight336.30 g/mol
Exact Mass336.10
IUPAC Namedimethyl (4S,5S)-3-[(Z)-N-hydroxy-C-(3-methoxyphenyl)carbonimidoyl]-4,5-dihydro-1,2-oxazole-4,5-dicarboxylate
SMILESCOC(=O)[C@H]1C(/C(=N\O)c2cccc(OC)c2)=NO[C@@H]1C(=O)OC
InChIInChI=1S/C15H16N2O7/c1-21-9-6-4-5-8(7-9)11(16-20)12-10(14(18)22-2)13(24-17-12)15(19)23-3/h4-7,10,13,20H,1-3H3/b16-11-/t10-,13-/m0/s1
InChIKeyKGOTXRGSLDSLBA-GACZEVQISA-N
XLogP0.59
TPSA116.01 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.30
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-(3-methoxyphenyl)carbonimidoyl]-4,5-dihydro-1,2-oxazole-4,5-dicarboxylate?
The IUPAC name of dimethyl (4S,5S)-3-[(Z)-N-hydroxy-C-(3-methoxyphenyl)carbonimidoyl]-4,5-dihydro-1,2-oxazole-4,5-dicarboxylate (CID 155935950) is dimethyl (4S,5S)-3-[(Z)-N-hydroxy-C-(3-methoxyphenyl)carbonimidoyl]-4,5-dihydro-1,2-oxazole-4,5-dicarboxylate.
What is the SMILES notation for dimethyl (4S,5S)-3-[(Z)-N-hydroxy-C-(3-methoxyphenyl)carbonimidoyl]-4,5-dihydro-1,2-oxazole-4,5-dicarboxylate?
The canonical SMILES for dimethyl (4S,5S)-3-[(Z)-N-hydroxy-C-(3-methoxyphenyl)carbonimidoyl]-4,5-dihydro-1,2-oxazole-4,5-dicarboxylate is COC(=O)[C@H]1C(/C(=N\O)c2cccc(OC)c2)=NO[C@@H]1C(=O)OC.
What is the InChIKey of dimethyl (4S,5S)-3-[(Z)-N-hydroxy-C-(3-methoxyphenyl)carbonimidoyl]-4,5-dihydro-1,2-oxazole-4,5-dicarboxylate?
The InChIKey is KGOTXRGSLDSLBA-GACZEVQISA-N. The full InChI is InChI=1S/C15H16N2O7/c1-21-9-6-4-5-8(7-9)11(16-20)12-10(14(18)22-2)13(24-17-12)15(19)23-3/h4-7,10,13,20H,1-3H3/b16-11-/t10-,13-/m0/s1.
What are the key properties of dimethyl (4S,5S)-3-[(Z)-N-hydroxy-C-(3-methoxyphenyl)carbonimidoyl]-4,5-dihydro-1,2-oxazole-4,5-dicarboxylate?
dimethyl (4S,5S)-3-[(Z)-N-hydroxy-C-(3-methoxyphenyl)carbonimidoyl]-4,5-dihydro-1,2-oxazole-4,5-dicarboxylate has a molecular weight of 336.30 g/mol, XLogP of 0.59, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (4S,5S)-3-[(Z)-N-hydroxy-C-(3-methoxyphenyl)carbonimidoyl]-4,5-dihydro-1,2-oxazole-4,5-dicarboxylate is sourced from PubChem (CID 155935950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).