(5R)-3-(5-bromo-2-pyridinyl)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,5-dihydro-1,2-oxazole

C13H15BrN2O3 — CID 58653773

IUPAC(5R)-3-(5-bromo-2-pyridinyl)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,5-dihydro-1,2-oxazole
SMILESCC1(C)OC[C@@H]([C@H]2CC(c3ccc(Br)cn3)=NO2)O1
InChIInChI=1S/C13H15BrN2O3/c1-13(2)17-7-12(18-13)11-5-10(16-19-11)9-4-3-8(14)6-15-9/h3-4,6,11-12H,5,7H2,1-2H3/t11-,12+/m1/s1
InChIKeyVEFKZKUXSYBOBV-NEPJUHHUSA-N
MW327.18 g/mol
LogP2.49
Rot. Bonds2

About (5R)-3-(5-bromo-2-pyridinyl)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,5-dihydro-1,2-oxazole

(5R)-3-(5-bromo-2-pyridinyl)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,5-dihydro-1,2-oxazole (PubChem CID 58653773) has the molecular formula C13H15BrN2O3 and a molecular weight of 327.18 g/mol. Its IUPAC name is (5R)-3-(5-bromo-2-pyridinyl)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,5-dihydro-1,2-oxazole.

Molecular Properties

Compound Name(5R)-3-(5-bromo-2-pyridinyl)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,5-dihydro-1,2-oxazole
PubChem CID58653773
Molecular FormulaC13H15BrN2O3
Molecular Weight327.18 g/mol
Exact Mass326.03
IUPAC Name(5R)-3-(5-bromo-2-pyridinyl)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,5-dihydro-1,2-oxazole
SMILESCC1(C)OC[C@@H]([C@H]2CC(c3ccc(Br)cn3)=NO2)O1
InChIInChI=1S/C13H15BrN2O3/c1-13(2)17-7-12(18-13)11-5-10(16-19-11)9-4-3-8(14)6-15-9/h3-4,6,11-12H,5,7H2,1-2H3/t11-,12+/m1/s1
InChIKeyVEFKZKUXSYBOBV-NEPJUHHUSA-N
XLogP2.49
TPSA52.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.18
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5R)-3-(5-bromo-2-pyridinyl)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,5-dihydro-1,2-oxazole?
The IUPAC name of (5R)-3-(5-bromo-2-pyridinyl)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,5-dihydro-1,2-oxazole (CID 58653773) is (5R)-3-(5-bromo-2-pyridinyl)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,5-dihydro-1,2-oxazole.
What is the SMILES notation for (5R)-3-(5-bromo-2-pyridinyl)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,5-dihydro-1,2-oxazole?
The canonical SMILES for (5R)-3-(5-bromo-2-pyridinyl)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,5-dihydro-1,2-oxazole is CC1(C)OC[C@@H]([C@H]2CC(c3ccc(Br)cn3)=NO2)O1.
What is the InChIKey of (5R)-3-(5-bromo-2-pyridinyl)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,5-dihydro-1,2-oxazole?
The InChIKey is VEFKZKUXSYBOBV-NEPJUHHUSA-N. The full InChI is InChI=1S/C13H15BrN2O3/c1-13(2)17-7-12(18-13)11-5-10(16-19-11)9-4-3-8(14)6-15-9/h3-4,6,11-12H,5,7H2,1-2H3/t11-,12+/m1/s1.
What are the key properties of (5R)-3-(5-bromo-2-pyridinyl)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,5-dihydro-1,2-oxazole?
(5R)-3-(5-bromo-2-pyridinyl)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,5-dihydro-1,2-oxazole has a molecular weight of 327.18 g/mol, XLogP of 2.49, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-3-(5-bromo-2-pyridinyl)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,5-dihydro-1,2-oxazole is sourced from PubChem (CID 58653773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).