bromo-[(1R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid;4,5-dihydro-1,3-oxazole

C13H20BrNO5S — CID 88688091

IUPACbromo-[(1R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid;4,5-dihydro-1,3-oxazole
SMILESC1=NCCO1.CC1(C)C2CC[C@]1(C(Br)S(=O)(=O)O)C(=O)C2
InChIInChI=1S/C10H15BrO4S.C3H5NO/c1-9(2)6-3-4-10(9,7(12)5-6)8(11)16(13,14)15;1-2-5-3-4-1/h6,8H,3-5H2,1-2H3,(H,13,14,15);3H,1-2H2/t6?,8?,10-;/m1./s1
InChIKeyBTQLUUCHSINSEK-KGMKPTFISA-N
MW382.28 g/mol
LogP2.04
Rot. Bonds2

About bromo-[(1R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid;4,5-dihydro-1,3-oxazole

bromo-[(1R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid;4,5-dihydro-1,3-oxazole (PubChem CID 88688091) has the molecular formula C13H20BrNO5S and a molecular weight of 382.28 g/mol. Its IUPAC name is bromo-[(1R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid;4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Namebromo-[(1R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid;4,5-dihydro-1,3-oxazole
PubChem CID88688091
Molecular FormulaC13H20BrNO5S
Molecular Weight382.28 g/mol
Exact Mass381.02
IUPAC Namebromo-[(1R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid;4,5-dihydro-1,3-oxazole
SMILESC1=NCCO1.CC1(C)C2CC[C@]1(C(Br)S(=O)(=O)O)C(=O)C2
InChIInChI=1S/C10H15BrO4S.C3H5NO/c1-9(2)6-3-4-10(9,7(12)5-6)8(11)16(13,14)15;1-2-5-3-4-1/h6,8H,3-5H2,1-2H3,(H,13,14,15);3H,1-2H2/t6?,8?,10-;/m1./s1
InChIKeyBTQLUUCHSINSEK-KGMKPTFISA-N
XLogP2.04
TPSA93.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.28
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bromo-[(1R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid;4,5-dihydro-1,3-oxazole?
The IUPAC name of bromo-[(1R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid;4,5-dihydro-1,3-oxazole (CID 88688091) is bromo-[(1R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid;4,5-dihydro-1,3-oxazole.
What is the SMILES notation for bromo-[(1R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid;4,5-dihydro-1,3-oxazole?
The canonical SMILES for bromo-[(1R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid;4,5-dihydro-1,3-oxazole is C1=NCCO1.CC1(C)C2CC[C@]1(C(Br)S(=O)(=O)O)C(=O)C2.
What is the InChIKey of bromo-[(1R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid;4,5-dihydro-1,3-oxazole?
The InChIKey is BTQLUUCHSINSEK-KGMKPTFISA-N. The full InChI is InChI=1S/C10H15BrO4S.C3H5NO/c1-9(2)6-3-4-10(9,7(12)5-6)8(11)16(13,14)15;1-2-5-3-4-1/h6,8H,3-5H2,1-2H3,(H,13,14,15);3H,1-2H2/t6?,8?,10-;/m1./s1.
What are the key properties of bromo-[(1R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid;4,5-dihydro-1,3-oxazole?
bromo-[(1R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid;4,5-dihydro-1,3-oxazole has a molecular weight of 382.28 g/mol, XLogP of 2.04, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bromo-[(1R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid;4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 88688091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).