ethyl (4R,5S)-4,5-dihydroxy-5,6-dihydro-4H-oxazine-3-carboxylate

C7H11NO5 — CID 100937843

IUPACethyl (4R,5S)-4,5-dihydroxy-5,6-dihydro-4H-oxazine-3-carboxylate
SMILESCCOC(=O)C1=NOC[C@H](O)[C@@H]1O
InChIInChI=1S/C7H11NO5/c1-2-12-7(11)5-6(10)4(9)3-13-8-5/h4,6,9-10H,2-3H2,1H3/t4-,6-/m0/s1
InChIKeyPDFUMIQIKVVINF-NJGYIYPDSA-N
MW189.17 g/mol
LogP-1.34
Rot. Bonds2

About ethyl (4R,5S)-4,5-dihydroxy-5,6-dihydro-4H-oxazine-3-carboxylate

ethyl (4R,5S)-4,5-dihydroxy-5,6-dihydro-4H-oxazine-3-carboxylate (PubChem CID 100937843) has the molecular formula C7H11NO5 and a molecular weight of 189.17 g/mol. Its IUPAC name is ethyl (4R,5S)-4,5-dihydroxy-5,6-dihydro-4H-oxazine-3-carboxylate.

Molecular Properties

Compound Nameethyl (4R,5S)-4,5-dihydroxy-5,6-dihydro-4H-oxazine-3-carboxylate
PubChem CID100937843
Molecular FormulaC7H11NO5
Molecular Weight189.17 g/mol
Exact Mass189.06
IUPAC Nameethyl (4R,5S)-4,5-dihydroxy-5,6-dihydro-4H-oxazine-3-carboxylate
SMILESCCOC(=O)C1=NOC[C@H](O)[C@@H]1O
InChIInChI=1S/C7H11NO5/c1-2-12-7(11)5-6(10)4(9)3-13-8-5/h4,6,9-10H,2-3H2,1H3/t4-,6-/m0/s1
InChIKeyPDFUMIQIKVVINF-NJGYIYPDSA-N
XLogP-1.34
TPSA88.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.17
LogP ≤ 5-1.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 139205973
ethyl 4-[(6,7-dimethoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazole-3-carboxylate
CID 91732093
ethyl (4S)-4-methyl-5-oxo-4H-1,2-oxazole-3-carboxylate
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ethyl 3-(difluoromethyl)-2,3-dihydro-1,2,5-oxadiazole-4-carboxylate
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ethyl (3aS,6aR)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole-3-carboxylate
CID 92982943
ethyl (3aR,6aR)-5,5-difluoro-3a,4,6,6a-tetrahydrocyclopenta[d][1,2]oxazole-3-carboxylate
CID 89438236
ethyl 2-methyl-2,3-dihydrofuran-5-carboxylate;methanol
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4-ethoxycarbonyl-1H-pyrazole-5-carboxylic acid
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CID 22123819
ethyl 5-(oxetan-3-yl)-1,2-oxazole-3-carboxylate
CID 146220661
ethyl (4aS,8S,8aR)-8-hydroxy-4a,5,6,7,8,8a-hexahydro-4H-1,2-benzoxazine-3-carboxylate
CID 102090055
ethyl (3aR,6aR)-6a-ethyl-5,5-difluoro-4,6-dihydro-3aH-cyclopenta[d][1,2]oxazole-3-carboxylate
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Frequently Asked Questions

What is the IUPAC name of ethyl (4R,5S)-4,5-dihydroxy-5,6-dihydro-4H-oxazine-3-carboxylate?
The IUPAC name of ethyl (4R,5S)-4,5-dihydroxy-5,6-dihydro-4H-oxazine-3-carboxylate (CID 100937843) is ethyl (4R,5S)-4,5-dihydroxy-5,6-dihydro-4H-oxazine-3-carboxylate.
What is the SMILES notation for ethyl (4R,5S)-4,5-dihydroxy-5,6-dihydro-4H-oxazine-3-carboxylate?
The canonical SMILES for ethyl (4R,5S)-4,5-dihydroxy-5,6-dihydro-4H-oxazine-3-carboxylate is CCOC(=O)C1=NOC[C@H](O)[C@@H]1O.
What is the InChIKey of ethyl (4R,5S)-4,5-dihydroxy-5,6-dihydro-4H-oxazine-3-carboxylate?
The InChIKey is PDFUMIQIKVVINF-NJGYIYPDSA-N. The full InChI is InChI=1S/C7H11NO5/c1-2-12-7(11)5-6(10)4(9)3-13-8-5/h4,6,9-10H,2-3H2,1H3/t4-,6-/m0/s1.
What are the key properties of ethyl (4R,5S)-4,5-dihydroxy-5,6-dihydro-4H-oxazine-3-carboxylate?
ethyl (4R,5S)-4,5-dihydroxy-5,6-dihydro-4H-oxazine-3-carboxylate has a molecular weight of 189.17 g/mol, XLogP of -1.34, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R,5S)-4,5-dihydroxy-5,6-dihydro-4H-oxazine-3-carboxylate is sourced from PubChem (CID 100937843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).