(3R,8aS)-3-(bromomethyl)-3-methyl-6,7,8,8a-tetrahydropyrrolo[2,1-c][1,4]oxazine-1,4-dione

C9H12BrNO3 — CID 130933132

IUPAC(3R,8aS)-3-(bromomethyl)-3-methyl-6,7,8,8a-tetrahydropyrrolo[2,1-c][1,4]oxazine-1,4-dione
SMILESC[C@@]1(CBr)OC(=O)[C@@H]2CCCN2C1=O
InChIInChI=1S/C9H12BrNO3/c1-9(5-10)8(13)11-4-2-3-6(11)7(12)14-9/h6H,2-5H2,1H3/t6-,9-/m0/s1
InChIKeyYCJBMGQHPACRHJ-RCOVLWMOSA-N
MW262.10 g/mol
LogP0.69
Rot. Bonds1

About (3R,8aS)-3-(bromomethyl)-3-methyl-6,7,8,8a-tetrahydropyrrolo[2,1-c][1,4]oxazine-1,4-dione

(3R,8aS)-3-(bromomethyl)-3-methyl-6,7,8,8a-tetrahydropyrrolo[2,1-c][1,4]oxazine-1,4-dione (PubChem CID 130933132) has the molecular formula C9H12BrNO3 and a molecular weight of 262.10 g/mol. Its IUPAC name is (3R,8aS)-3-(bromomethyl)-3-methyl-6,7,8,8a-tetrahydropyrrolo[2,1-c][1,4]oxazine-1,4-dione.

Molecular Properties

Compound Name(3R,8aS)-3-(bromomethyl)-3-methyl-6,7,8,8a-tetrahydropyrrolo[2,1-c][1,4]oxazine-1,4-dione
PubChem CID130933132
Molecular FormulaC9H12BrNO3
Molecular Weight262.10 g/mol
Exact Mass261.00
IUPAC Name(3R,8aS)-3-(bromomethyl)-3-methyl-6,7,8,8a-tetrahydropyrrolo[2,1-c][1,4]oxazine-1,4-dione
SMILESC[C@@]1(CBr)OC(=O)[C@@H]2CCCN2C1=O
InChIInChI=1S/C9H12BrNO3/c1-9(5-10)8(13)11-4-2-3-6(11)7(12)14-9/h6H,2-5H2,1H3/t6-,9-/m0/s1
InChIKeyYCJBMGQHPACRHJ-RCOVLWMOSA-N
XLogP0.69
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.10
LogP ≤ 50.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,8aS)-3-(bromomethyl)-3-methyl-6,7,8,8a-tetrahydropyrrolo[2,1-c][1,4]oxazine-1,4-dione?
The IUPAC name of (3R,8aS)-3-(bromomethyl)-3-methyl-6,7,8,8a-tetrahydropyrrolo[2,1-c][1,4]oxazine-1,4-dione (CID 130933132) is (3R,8aS)-3-(bromomethyl)-3-methyl-6,7,8,8a-tetrahydropyrrolo[2,1-c][1,4]oxazine-1,4-dione.
What is the SMILES notation for (3R,8aS)-3-(bromomethyl)-3-methyl-6,7,8,8a-tetrahydropyrrolo[2,1-c][1,4]oxazine-1,4-dione?
The canonical SMILES for (3R,8aS)-3-(bromomethyl)-3-methyl-6,7,8,8a-tetrahydropyrrolo[2,1-c][1,4]oxazine-1,4-dione is C[C@@]1(CBr)OC(=O)[C@@H]2CCCN2C1=O.
What is the InChIKey of (3R,8aS)-3-(bromomethyl)-3-methyl-6,7,8,8a-tetrahydropyrrolo[2,1-c][1,4]oxazine-1,4-dione?
The InChIKey is YCJBMGQHPACRHJ-RCOVLWMOSA-N. The full InChI is InChI=1S/C9H12BrNO3/c1-9(5-10)8(13)11-4-2-3-6(11)7(12)14-9/h6H,2-5H2,1H3/t6-,9-/m0/s1.
What are the key properties of (3R,8aS)-3-(bromomethyl)-3-methyl-6,7,8,8a-tetrahydropyrrolo[2,1-c][1,4]oxazine-1,4-dione?
(3R,8aS)-3-(bromomethyl)-3-methyl-6,7,8,8a-tetrahydropyrrolo[2,1-c][1,4]oxazine-1,4-dione has a molecular weight of 262.10 g/mol, XLogP of 0.69, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,8aS)-3-(bromomethyl)-3-methyl-6,7,8,8a-tetrahydropyrrolo[2,1-c][1,4]oxazine-1,4-dione is sourced from PubChem (CID 130933132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).