methyl (4S,5S)-5-[chloro(difluoro)methyl]-5-phenyl-4H-1,3-oxazole-4-carboxylate

C12H10ClF2NO3 — CID 102002986

IUPACmethyl (4S,5S)-5-[chloro(difluoro)methyl]-5-phenyl-4H-1,3-oxazole-4-carboxylate
SMILESCOC(=O)[C@H]1N=CO[C@]1(c1ccccc1)C(F)(F)Cl
InChIInChI=1S/C12H10ClF2NO3/c1-18-10(17)9-11(12(13,14)15,19-7-16-9)8-5-3-2-4-6-8/h2-7,9H,1H3/t9-,11+/m1/s1
InChIKeyUJYXSISLOQZMJP-KOLCDFICSA-N
MW289.67 g/mol
LogP2.31
Rot. Bonds3

About methyl (4S,5S)-5-[chloro(difluoro)methyl]-5-phenyl-4H-1,3-oxazole-4-carboxylate

methyl (4S,5S)-5-[chloro(difluoro)methyl]-5-phenyl-4H-1,3-oxazole-4-carboxylate (PubChem CID 102002986) has the molecular formula C12H10ClF2NO3 and a molecular weight of 289.67 g/mol. Its IUPAC name is methyl (4S,5S)-5-[chloro(difluoro)methyl]-5-phenyl-4H-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Namemethyl (4S,5S)-5-[chloro(difluoro)methyl]-5-phenyl-4H-1,3-oxazole-4-carboxylate
PubChem CID102002986
Molecular FormulaC12H10ClF2NO3
Molecular Weight289.67 g/mol
Exact Mass289.03
IUPAC Namemethyl (4S,5S)-5-[chloro(difluoro)methyl]-5-phenyl-4H-1,3-oxazole-4-carboxylate
SMILESCOC(=O)[C@H]1N=CO[C@]1(c1ccccc1)C(F)(F)Cl
InChIInChI=1S/C12H10ClF2NO3/c1-18-10(17)9-11(12(13,14)15,19-7-16-9)8-5-3-2-4-6-8/h2-7,9H,1H3/t9-,11+/m1/s1
InChIKeyUJYXSISLOQZMJP-KOLCDFICSA-N
XLogP2.31
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.67
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (4S,5S)-5-(1,1,2,2,2-pentafluoroethyl)-5-phenyl-4H-1,3-oxazole-4-carboxylate
CID 102002987
methyl (4S,5S)-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-5-phenyl-4H-1,3-oxazole-4-carboxylate
CID 102002988
trans-dimethyl (1R,2R)-3,3-diphenylcyclopropane-1,2-dicarboxylate
CID 882276
methyl (1'S,4R,5'R,6'R,7'R)-7'-methyl-4'-oxo-6'-phenylspiro[4H-1,3-oxazole-5,8'-bicyclo[3.2.1]oct-2-ene]-4-carboxylate
CID 101488537
cis-methyl (1S,2R)-2-ethyl-2-phenyl-3-propan-2-ylidenecyclopropane-1-carboxylate
CID 101163595
2-ethyl-2-phenyl-1,3-dioxolane;methyl benzoate
CID 143933613
methyl (4R,5S)-5-(4-chlorophenyl)-1-diphenylphosphoryl-5-methyl-4H-imidazole-4-carboxylate
CID 135065585
methyl 5-phenyl-4-thia-6-azaspiro[2.4]hept-5-ene-7-carboxylate
CID 11086093
dimethyl (1R,7R,8R,9R)-1,7-diphenyl-4-oxa-10-thia-3,5-diazatricyclo[5.2.1.02,6]deca-2,5-diene-8,9-dicarboxylate
CID 98238392
methyl (4S)-2,2,5,5-tetraphenyl-1-aza-2λ5-phosphacyclopentene-4-carboxylate
CID 139162018
methyl (4R)-5,5-dimethyl-2-phenyl-4H-1,3-thiazole-4-carboxylate
CID 11436612
methyl (2S,3R)-2-methyl-5-oxo-2-phenyloxolane-3-carboxylate
CID 102364670

Frequently Asked Questions

What is the IUPAC name of methyl (4S,5S)-5-[chloro(difluoro)methyl]-5-phenyl-4H-1,3-oxazole-4-carboxylate?
The IUPAC name of methyl (4S,5S)-5-[chloro(difluoro)methyl]-5-phenyl-4H-1,3-oxazole-4-carboxylate (CID 102002986) is methyl (4S,5S)-5-[chloro(difluoro)methyl]-5-phenyl-4H-1,3-oxazole-4-carboxylate.
What is the SMILES notation for methyl (4S,5S)-5-[chloro(difluoro)methyl]-5-phenyl-4H-1,3-oxazole-4-carboxylate?
The canonical SMILES for methyl (4S,5S)-5-[chloro(difluoro)methyl]-5-phenyl-4H-1,3-oxazole-4-carboxylate is COC(=O)[C@H]1N=CO[C@]1(c1ccccc1)C(F)(F)Cl.
What is the InChIKey of methyl (4S,5S)-5-[chloro(difluoro)methyl]-5-phenyl-4H-1,3-oxazole-4-carboxylate?
The InChIKey is UJYXSISLOQZMJP-KOLCDFICSA-N. The full InChI is InChI=1S/C12H10ClF2NO3/c1-18-10(17)9-11(12(13,14)15,19-7-16-9)8-5-3-2-4-6-8/h2-7,9H,1H3/t9-,11+/m1/s1.
What are the key properties of methyl (4S,5S)-5-[chloro(difluoro)methyl]-5-phenyl-4H-1,3-oxazole-4-carboxylate?
methyl (4S,5S)-5-[chloro(difluoro)methyl]-5-phenyl-4H-1,3-oxazole-4-carboxylate has a molecular weight of 289.67 g/mol, XLogP of 2.31, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S,5S)-5-[chloro(difluoro)methyl]-5-phenyl-4H-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 102002986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).