ethyl (4S)-4-methyl-5-oxo-4H-1,2-oxazole-3-carboxylate

C7H9NO4 — CID 86309043

IUPACethyl (4S)-4-methyl-5-oxo-4H-1,2-oxazole-3-carboxylate
SMILESCCOC(=O)C1=NOC(=O)[C@H]1C
InChIInChI=1S/C7H9NO4/c1-3-11-7(10)5-4(2)6(9)12-8-5/h4H,3H2,1-2H3/t4-/m0/s1
InChIKeyIRFRNHVNUXOBBJ-BYPYZUCNSA-N
MW171.15 g/mol
LogP0.10
Rot. Bonds2

About ethyl (4S)-4-methyl-5-oxo-4H-1,2-oxazole-3-carboxylate

ethyl (4S)-4-methyl-5-oxo-4H-1,2-oxazole-3-carboxylate (PubChem CID 86309043) has the molecular formula C7H9NO4 and a molecular weight of 171.15 g/mol. Its IUPAC name is ethyl (4S)-4-methyl-5-oxo-4H-1,2-oxazole-3-carboxylate.

Molecular Properties

Compound Nameethyl (4S)-4-methyl-5-oxo-4H-1,2-oxazole-3-carboxylate
PubChem CID86309043
Molecular FormulaC7H9NO4
Molecular Weight171.15 g/mol
Exact Mass171.05
IUPAC Nameethyl (4S)-4-methyl-5-oxo-4H-1,2-oxazole-3-carboxylate
SMILESCCOC(=O)C1=NOC(=O)[C@H]1C
InChIInChI=1S/C7H9NO4/c1-3-11-7(10)5-4(2)6(9)12-8-5/h4H,3H2,1-2H3/t4-/m0/s1
InChIKeyIRFRNHVNUXOBBJ-BYPYZUCNSA-N
XLogP0.10
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.15
LogP ≤ 50.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'oxime_2', 'substructure': 'N/A'}

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Related Compounds

CID 135044119
CID 135044119
diethyl (1R,2R,6S,8S)-3,11-dioxa-4,10-diazatricyclo[6.3.0.02,6]undeca-4,9-diene-5,9-dicarboxylate
CID 139205973
ethyl (4R,5S)-4,5-dihydroxy-5,6-dihydro-4H-oxazine-3-carboxylate
CID 100937843
ethyl 3-ethyl-5-methyl-2-oxo-3H-furan-4-carboxylate
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CID 162616879
ethyl (3aS,6aR)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole-3-carboxylate
CID 92982943
ethyl 2-aminocyclopropene-1-carboxylate
CID 54193100
ethyl (4R)-5-chloro-4-hydroxy-7-methoxy-4H-1,2-benzoxazine-3-carboxylate
CID 5325624
ethyl (3aR,6aR)-5,5-difluoro-3a,4,6,6a-tetrahydrocyclopenta[d][1,2]oxazole-3-carboxylate
CID 89438236
diethyl 1-trimethylsilyltriazole-4,5-dicarboxylate
CID 71368721
ethyl 3-amino-2-methyl-5-oxo-2H-furan-4-carboxylate
CID 15721679
ethyl (4S)-4-methyl-3-oxooxetane-2-carboxylate
CID 155820495

Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-4-methyl-5-oxo-4H-1,2-oxazole-3-carboxylate?
The IUPAC name of ethyl (4S)-4-methyl-5-oxo-4H-1,2-oxazole-3-carboxylate (CID 86309043) is ethyl (4S)-4-methyl-5-oxo-4H-1,2-oxazole-3-carboxylate.
What is the SMILES notation for ethyl (4S)-4-methyl-5-oxo-4H-1,2-oxazole-3-carboxylate?
The canonical SMILES for ethyl (4S)-4-methyl-5-oxo-4H-1,2-oxazole-3-carboxylate is CCOC(=O)C1=NOC(=O)[C@H]1C.
What is the InChIKey of ethyl (4S)-4-methyl-5-oxo-4H-1,2-oxazole-3-carboxylate?
The InChIKey is IRFRNHVNUXOBBJ-BYPYZUCNSA-N. The full InChI is InChI=1S/C7H9NO4/c1-3-11-7(10)5-4(2)6(9)12-8-5/h4H,3H2,1-2H3/t4-/m0/s1.
What are the key properties of ethyl (4S)-4-methyl-5-oxo-4H-1,2-oxazole-3-carboxylate?
ethyl (4S)-4-methyl-5-oxo-4H-1,2-oxazole-3-carboxylate has a molecular weight of 171.15 g/mol, XLogP of 0.10, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S)-4-methyl-5-oxo-4H-1,2-oxazole-3-carboxylate is sourced from PubChem (CID 86309043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).