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

C13H20BrNO5S — CID 88688274

IUPAC(R)-bromo-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid;4,5-dihydro-1,3-oxazole
SMILESC1=NCCO1.CC1(C)C2CCC1(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
InChIKeyBTQLUUCHSINSEK-UHFFFAOYSA-N
MW382.28 g/mol
LogP2.04
Rot. Bonds2

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

(R)-bromo-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid;4,5-dihydro-1,3-oxazole (PubChem CID 88688274) has the molecular formula C13H20BrNO5S and a molecular weight of 382.28 g/mol. Its IUPAC name is (R)-bromo-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid;4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Name(R)-bromo-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid;4,5-dihydro-1,3-oxazole
PubChem CID88688274
Molecular FormulaC13H20BrNO5S
Molecular Weight382.28 g/mol
Exact Mass381.02
IUPAC Name(R)-bromo-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid;4,5-dihydro-1,3-oxazole
SMILESC1=NCCO1.CC1(C)C2CCC1(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
InChIKeyBTQLUUCHSINSEK-UHFFFAOYSA-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 (R)-bromo-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid;4,5-dihydro-1,3-oxazole?
The IUPAC name of (R)-bromo-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid;4,5-dihydro-1,3-oxazole (CID 88688274) is (R)-bromo-(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 (R)-bromo-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid;4,5-dihydro-1,3-oxazole?
The canonical SMILES for (R)-bromo-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid;4,5-dihydro-1,3-oxazole is C1=NCCO1.CC1(C)C2CCC1(C(Br)S(=O)(=O)O)C(=O)C2.
What is the InChIKey of (R)-bromo-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid;4,5-dihydro-1,3-oxazole?
The InChIKey is BTQLUUCHSINSEK-UHFFFAOYSA-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.
What are the key properties of (R)-bromo-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid;4,5-dihydro-1,3-oxazole?
(R)-bromo-(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 (R)-bromo-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid;4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 88688274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).