(4S)-2-bromo-4-tert-butyl-4,5-dihydro-1,3-oxazole

C7H12BrNO — CID 10998170

IUPAC(4S)-2-bromo-4-tert-butyl-4,5-dihydro-1,3-oxazole
SMILESCC(C)(C)[C@H]1COC(Br)=N1
InChIInChI=1S/C7H12BrNO/c1-7(2,3)5-4-10-6(8)9-5/h5H,4H2,1-3H3/t5-/m1/s1
InChIKeyDWWHWTVYNLFPJK-RXMQYKEDSA-N
MW206.08 g/mol
LogP2.18
Rot. Bonds

About (4S)-2-bromo-4-tert-butyl-4,5-dihydro-1,3-oxazole

(4S)-2-bromo-4-tert-butyl-4,5-dihydro-1,3-oxazole (PubChem CID 10998170) has the molecular formula C7H12BrNO and a molecular weight of 206.08 g/mol. Its IUPAC name is (4S)-2-bromo-4-tert-butyl-4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Name(4S)-2-bromo-4-tert-butyl-4,5-dihydro-1,3-oxazole
PubChem CID10998170
Molecular FormulaC7H12BrNO
Molecular Weight206.08 g/mol
Exact Mass205.01
IUPAC Name(4S)-2-bromo-4-tert-butyl-4,5-dihydro-1,3-oxazole
SMILESCC(C)(C)[C@H]1COC(Br)=N1
InChIInChI=1S/C7H12BrNO/c1-7(2,3)5-4-10-6(8)9-5/h5H,4H2,1-3H3/t5-/m1/s1
InChIKeyDWWHWTVYNLFPJK-RXMQYKEDSA-N
XLogP2.18
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.08
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4S)-2-bromo-4-tert-butyl-4,5-dihydro-1,3-oxazole?
The IUPAC name of (4S)-2-bromo-4-tert-butyl-4,5-dihydro-1,3-oxazole (CID 10998170) is (4S)-2-bromo-4-tert-butyl-4,5-dihydro-1,3-oxazole.
What is the SMILES notation for (4S)-2-bromo-4-tert-butyl-4,5-dihydro-1,3-oxazole?
The canonical SMILES for (4S)-2-bromo-4-tert-butyl-4,5-dihydro-1,3-oxazole is CC(C)(C)[C@H]1COC(Br)=N1.
What is the InChIKey of (4S)-2-bromo-4-tert-butyl-4,5-dihydro-1,3-oxazole?
The InChIKey is DWWHWTVYNLFPJK-RXMQYKEDSA-N. The full InChI is InChI=1S/C7H12BrNO/c1-7(2,3)5-4-10-6(8)9-5/h5H,4H2,1-3H3/t5-/m1/s1.
What are the key properties of (4S)-2-bromo-4-tert-butyl-4,5-dihydro-1,3-oxazole?
(4S)-2-bromo-4-tert-butyl-4,5-dihydro-1,3-oxazole has a molecular weight of 206.08 g/mol, XLogP of 2.18, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-bromo-4-tert-butyl-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 10998170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).