ethyl (4S,5R)-5-(5-bromo-3-pyridinyl)-4,5-dihydro-1,3-oxazole-4-carboxylate

C11H11BrN2O3 — CID 124603781

IUPACethyl (4S,5R)-5-(5-bromo-3-pyridinyl)-4,5-dihydro-1,3-oxazole-4-carboxylate
SMILESCCOC(=O)[C@H]1N=CO[C@@H]1c1cncc(Br)c1
InChIInChI=1S/C11H11BrN2O3/c1-2-16-11(15)9-10(17-6-14-9)7-3-8(12)5-13-4-7/h3-6,9-10H,2H2,1H3/t9-,10+/m0/s1
InChIKeyZUXXBAGTCRMJES-VHSXEESVSA-N
MW299.12 g/mol
LogP1.88
Rot. Bonds3

About ethyl (4S,5R)-5-(5-bromo-3-pyridinyl)-4,5-dihydro-1,3-oxazole-4-carboxylate

ethyl (4S,5R)-5-(5-bromo-3-pyridinyl)-4,5-dihydro-1,3-oxazole-4-carboxylate (PubChem CID 124603781) has the molecular formula C11H11BrN2O3 and a molecular weight of 299.12 g/mol. Its IUPAC name is ethyl (4S,5R)-5-(5-bromo-3-pyridinyl)-4,5-dihydro-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Nameethyl (4S,5R)-5-(5-bromo-3-pyridinyl)-4,5-dihydro-1,3-oxazole-4-carboxylate
PubChem CID124603781
Molecular FormulaC11H11BrN2O3
Molecular Weight299.12 g/mol
Exact Mass298.00
IUPAC Nameethyl (4S,5R)-5-(5-bromo-3-pyridinyl)-4,5-dihydro-1,3-oxazole-4-carboxylate
SMILESCCOC(=O)[C@H]1N=CO[C@@H]1c1cncc(Br)c1
InChIInChI=1S/C11H11BrN2O3/c1-2-16-11(15)9-10(17-6-14-9)7-3-8(12)5-13-4-7/h3-6,9-10H,2H2,1H3/t9-,10+/m0/s1
InChIKeyZUXXBAGTCRMJES-VHSXEESVSA-N
XLogP1.88
TPSA60.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.12
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 5-(2-bromo-4,5-dimethoxyphenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 66204897
ethyl 5-(4-chloro-3-fluorophenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 66206732
ethyl 5-(4-nitrophenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 15501175
ethyl 5-(5-ethylfuran-2-yl)-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 66204903
ethyl 5-(4-chloro-2-fluorophenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 114867041
ethyl (4R,5R)-5-(2,4,6-trichloro-3-pyridinyl)-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 125458772
ethyl 5-(2,3-dimethoxyphenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 66205916
ethyl 5-(2,4,6-trichloro-3-pyridinyl)-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 165438149
ethyl 5-tert-butyl-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 15501178
ethyl 3-(5-bromo-3-pyridinyl)-3-oxopropanoate
CID 2763056
ethyl 4-(5-bromo-3-pyridinyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 54224006
1-(5-bromo-3-pyridinyl)ethanone
CID 820423

Frequently Asked Questions

What is the IUPAC name of ethyl (4S,5R)-5-(5-bromo-3-pyridinyl)-4,5-dihydro-1,3-oxazole-4-carboxylate?
The IUPAC name of ethyl (4S,5R)-5-(5-bromo-3-pyridinyl)-4,5-dihydro-1,3-oxazole-4-carboxylate (CID 124603781) is ethyl (4S,5R)-5-(5-bromo-3-pyridinyl)-4,5-dihydro-1,3-oxazole-4-carboxylate.
What is the SMILES notation for ethyl (4S,5R)-5-(5-bromo-3-pyridinyl)-4,5-dihydro-1,3-oxazole-4-carboxylate?
The canonical SMILES for ethyl (4S,5R)-5-(5-bromo-3-pyridinyl)-4,5-dihydro-1,3-oxazole-4-carboxylate is CCOC(=O)[C@H]1N=CO[C@@H]1c1cncc(Br)c1.
What is the InChIKey of ethyl (4S,5R)-5-(5-bromo-3-pyridinyl)-4,5-dihydro-1,3-oxazole-4-carboxylate?
The InChIKey is ZUXXBAGTCRMJES-VHSXEESVSA-N. The full InChI is InChI=1S/C11H11BrN2O3/c1-2-16-11(15)9-10(17-6-14-9)7-3-8(12)5-13-4-7/h3-6,9-10H,2H2,1H3/t9-,10+/m0/s1.
What are the key properties of ethyl (4S,5R)-5-(5-bromo-3-pyridinyl)-4,5-dihydro-1,3-oxazole-4-carboxylate?
ethyl (4S,5R)-5-(5-bromo-3-pyridinyl)-4,5-dihydro-1,3-oxazole-4-carboxylate has a molecular weight of 299.12 g/mol, XLogP of 1.88, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S,5R)-5-(5-bromo-3-pyridinyl)-4,5-dihydro-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 124603781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).