benzyl (4S)-2-(6-bromo-3-pyridinyl)-4,5-dihydro-1,3-oxazole-4-carboxylate

C16H13BrN2O3 — CID 46201250

IUPACbenzyl (4S)-2-(6-bromo-3-pyridinyl)-4,5-dihydro-1,3-oxazole-4-carboxylate
SMILESO=C(OCc1ccccc1)[C@@H]1COC(c2ccc(Br)nc2)=N1
InChIInChI=1S/C16H13BrN2O3/c17-14-7-6-12(8-18-14)15-19-13(10-21-15)16(20)22-9-11-4-2-1-3-5-11/h1-8,13H,9-10H2/t13-/m0/s1
InChIKeyWIAKANNIZMGCOD-ZDUSSCGKSA-N
MW361.19 g/mol
LogP2.73
Rot. Bonds4

About benzyl (4S)-2-(6-bromo-3-pyridinyl)-4,5-dihydro-1,3-oxazole-4-carboxylate

benzyl (4S)-2-(6-bromo-3-pyridinyl)-4,5-dihydro-1,3-oxazole-4-carboxylate (PubChem CID 46201250) has the molecular formula C16H13BrN2O3 and a molecular weight of 361.19 g/mol. Its IUPAC name is benzyl (4S)-2-(6-bromo-3-pyridinyl)-4,5-dihydro-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Namebenzyl (4S)-2-(6-bromo-3-pyridinyl)-4,5-dihydro-1,3-oxazole-4-carboxylate
PubChem CID46201250
Molecular FormulaC16H13BrN2O3
Molecular Weight361.19 g/mol
Exact Mass360.01
IUPAC Namebenzyl (4S)-2-(6-bromo-3-pyridinyl)-4,5-dihydro-1,3-oxazole-4-carboxylate
SMILESO=C(OCc1ccccc1)[C@@H]1COC(c2ccc(Br)nc2)=N1
InChIInChI=1S/C16H13BrN2O3/c17-14-7-6-12(8-18-14)15-19-13(10-21-15)16(20)22-9-11-4-2-1-3-5-11/h1-8,13H,9-10H2/t13-/m0/s1
InChIKeyWIAKANNIZMGCOD-ZDUSSCGKSA-N
XLogP2.73
TPSA60.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.19
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl (4S)-2-(6-bromo-3-pyridinyl)-4,5-dihydro-1,3-oxazole-4-carboxylate?
The IUPAC name of benzyl (4S)-2-(6-bromo-3-pyridinyl)-4,5-dihydro-1,3-oxazole-4-carboxylate (CID 46201250) is benzyl (4S)-2-(6-bromo-3-pyridinyl)-4,5-dihydro-1,3-oxazole-4-carboxylate.
What is the SMILES notation for benzyl (4S)-2-(6-bromo-3-pyridinyl)-4,5-dihydro-1,3-oxazole-4-carboxylate?
The canonical SMILES for benzyl (4S)-2-(6-bromo-3-pyridinyl)-4,5-dihydro-1,3-oxazole-4-carboxylate is O=C(OCc1ccccc1)[C@@H]1COC(c2ccc(Br)nc2)=N1.
What is the InChIKey of benzyl (4S)-2-(6-bromo-3-pyridinyl)-4,5-dihydro-1,3-oxazole-4-carboxylate?
The InChIKey is WIAKANNIZMGCOD-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H13BrN2O3/c17-14-7-6-12(8-18-14)15-19-13(10-21-15)16(20)22-9-11-4-2-1-3-5-11/h1-8,13H,9-10H2/t13-/m0/s1.
What are the key properties of benzyl (4S)-2-(6-bromo-3-pyridinyl)-4,5-dihydro-1,3-oxazole-4-carboxylate?
benzyl (4S)-2-(6-bromo-3-pyridinyl)-4,5-dihydro-1,3-oxazole-4-carboxylate has a molecular weight of 361.19 g/mol, XLogP of 2.73, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (4S)-2-(6-bromo-3-pyridinyl)-4,5-dihydro-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 46201250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).