(3aS,7S,7aS)-7-bromo-3-tert-butyl-3a,6,7,7a-tetrahydro-1,3-benzoxazol-2-one

C11H16BrNO2 — CID 45103412

IUPAC(3aS,7S,7aS)-7-bromo-3-tert-butyl-3a,6,7,7a-tetrahydro-1,3-benzoxazol-2-one
SMILESCC(C)(C)N1C(=O)O[C@@H]2[C@@H](Br)CC=C[C@@H]21
InChIInChI=1S/C11H16BrNO2/c1-11(2,3)13-8-6-4-5-7(12)9(8)15-10(13)14/h4,6-9H,5H2,1-3H3/t7-,8-,9+/m0/s1
InChIKeySPJCNZFEADCGTE-XHNCKOQMSA-N
MW274.16 g/mol
LogP2.70
Rot. Bonds

About (3aS,7S,7aS)-7-bromo-3-tert-butyl-3a,6,7,7a-tetrahydro-1,3-benzoxazol-2-one

(3aS,7S,7aS)-7-bromo-3-tert-butyl-3a,6,7,7a-tetrahydro-1,3-benzoxazol-2-one (PubChem CID 45103412) has the molecular formula C11H16BrNO2 and a molecular weight of 274.16 g/mol. Its IUPAC name is (3aS,7S,7aS)-7-bromo-3-tert-butyl-3a,6,7,7a-tetrahydro-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name(3aS,7S,7aS)-7-bromo-3-tert-butyl-3a,6,7,7a-tetrahydro-1,3-benzoxazol-2-one
PubChem CID45103412
Molecular FormulaC11H16BrNO2
Molecular Weight274.16 g/mol
Exact Mass273.04
IUPAC Name(3aS,7S,7aS)-7-bromo-3-tert-butyl-3a,6,7,7a-tetrahydro-1,3-benzoxazol-2-one
SMILESCC(C)(C)N1C(=O)O[C@@H]2[C@@H](Br)CC=C[C@@H]21
InChIInChI=1S/C11H16BrNO2/c1-11(2,3)13-8-6-4-5-7(12)9(8)15-10(13)14/h4,6-9H,5H2,1-3H3/t7-,8-,9+/m0/s1
InChIKeySPJCNZFEADCGTE-XHNCKOQMSA-N
XLogP2.70
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.16
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3aS,7S,7aS)-7-bromo-3-tert-butyl-3a,6,7,7a-tetrahydro-1,3-benzoxazol-2-one with MolForge

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Related Compounds

(1S,8aS)-1-ethyl-1,5,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyridin-3-one
CID 11263711
(3aR,7aS)-3-ethyl-3a,6,7,7a-tetrahydro-1,3-benzoxazol-2-one
CID 11147938
(3aR,7aS)-3-butyl-3a,4,7,7a-tetrahydro-1,3-benzoxazol-2-one
CID 11298510
(3aR,7aS)-3-butyl-3a,6,7,7a-tetrahydro-1,3-benzoxazol-2-one
CID 11446892
(3aR,7aS)-3-ethyl-3a,4,7,7a-tetrahydro-1,3-benzoxazol-2-one
CID 11816070

Frequently Asked Questions

What is the IUPAC name of (3aS,7S,7aS)-7-bromo-3-tert-butyl-3a,6,7,7a-tetrahydro-1,3-benzoxazol-2-one?
The IUPAC name of (3aS,7S,7aS)-7-bromo-3-tert-butyl-3a,6,7,7a-tetrahydro-1,3-benzoxazol-2-one (CID 45103412) is (3aS,7S,7aS)-7-bromo-3-tert-butyl-3a,6,7,7a-tetrahydro-1,3-benzoxazol-2-one.
What is the SMILES notation for (3aS,7S,7aS)-7-bromo-3-tert-butyl-3a,6,7,7a-tetrahydro-1,3-benzoxazol-2-one?
The canonical SMILES for (3aS,7S,7aS)-7-bromo-3-tert-butyl-3a,6,7,7a-tetrahydro-1,3-benzoxazol-2-one is CC(C)(C)N1C(=O)O[C@@H]2[C@@H](Br)CC=C[C@@H]21.
What is the InChIKey of (3aS,7S,7aS)-7-bromo-3-tert-butyl-3a,6,7,7a-tetrahydro-1,3-benzoxazol-2-one?
The InChIKey is SPJCNZFEADCGTE-XHNCKOQMSA-N. The full InChI is InChI=1S/C11H16BrNO2/c1-11(2,3)13-8-6-4-5-7(12)9(8)15-10(13)14/h4,6-9H,5H2,1-3H3/t7-,8-,9+/m0/s1.
What are the key properties of (3aS,7S,7aS)-7-bromo-3-tert-butyl-3a,6,7,7a-tetrahydro-1,3-benzoxazol-2-one?
(3aS,7S,7aS)-7-bromo-3-tert-butyl-3a,6,7,7a-tetrahydro-1,3-benzoxazol-2-one has a molecular weight of 274.16 g/mol, XLogP of 2.70, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7S,7aS)-7-bromo-3-tert-butyl-3a,6,7,7a-tetrahydro-1,3-benzoxazol-2-one is sourced from PubChem (CID 45103412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).