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

C15H16BrNO3 — CID 134934764

IUPAC(3S,8aS)-3-[(S)-bromo(phenyl)methyl]-3-methyl-6,7,8,8a-tetrahydropyrrolo[2,1-c][1,4]oxazine-1,4-dione
SMILESC[C@]1([C@@H](Br)c2ccccc2)OC(=O)[C@@H]2CCCN2C1=O
InChIInChI=1S/C15H16BrNO3/c1-15(12(16)10-6-3-2-4-7-10)14(19)17-9-5-8-11(17)13(18)20-15/h2-4,6-7,11-12H,5,8-9H2,1H3/t11-,12-,15+/m0/s1
InChIKeyUQAYNCJXXRHODN-SLEUVZQESA-N
MW338.20 g/mol
LogP2.43
Rot. Bonds2

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

(3S,8aS)-3-[(S)-bromo(phenyl)methyl]-3-methyl-6,7,8,8a-tetrahydropyrrolo[2,1-c][1,4]oxazine-1,4-dione (PubChem CID 134934764) has the molecular formula C15H16BrNO3 and a molecular weight of 338.20 g/mol. Its IUPAC name is (3S,8aS)-3-[(S)-bromo(phenyl)methyl]-3-methyl-6,7,8,8a-tetrahydropyrrolo[2,1-c][1,4]oxazine-1,4-dione.

Molecular Properties

Compound Name(3S,8aS)-3-[(S)-bromo(phenyl)methyl]-3-methyl-6,7,8,8a-tetrahydropyrrolo[2,1-c][1,4]oxazine-1,4-dione
PubChem CID134934764
Molecular FormulaC15H16BrNO3
Molecular Weight338.20 g/mol
Exact Mass337.03
IUPAC Name(3S,8aS)-3-[(S)-bromo(phenyl)methyl]-3-methyl-6,7,8,8a-tetrahydropyrrolo[2,1-c][1,4]oxazine-1,4-dione
SMILESC[C@]1([C@@H](Br)c2ccccc2)OC(=O)[C@@H]2CCCN2C1=O
InChIInChI=1S/C15H16BrNO3/c1-15(12(16)10-6-3-2-4-7-10)14(19)17-9-5-8-11(17)13(18)20-15/h2-4,6-7,11-12H,5,8-9H2,1H3/t11-,12-,15+/m0/s1
InChIKeyUQAYNCJXXRHODN-SLEUVZQESA-N
XLogP2.43
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.20
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(8aR)-3,3-dimethyl-6,7,8,8a-tetrahydropyrrolo[2,1-c][1,4]oxazine-1,4-dione
CID 89403221
(3S,8aS)-3-(2-bromopropan-2-yl)-3-methyl-6,7,8,8a-tetrahydropyrrolo[2,1-c][1,4]oxazine-1,4-dione
CID 134992842
(3R,8aR)-3-(bromomethyl)-3-methyl-6,7,8,8a-tetrahydropyrrolo[2,1-c][1,4]oxazine-1,4-dione
CID 11615879
6-benzyl-3-methyl-4-oxa-1,7-diazatricyclo[7.3.0.03,7]dodecane-2,5,8-trione
CID 21015002
2-(1-phenylpropyl)-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione
CID 79923579
2,2-dimethyl-5-[phenyl(piperidin-1-yl)methyl]-1,3-dioxane-4,6-dione
CID 71402123
(3S,8aS)-3-phenyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
CID 131896652
3-phenyl-2-propyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 79944384
2-(1-phenylethyl)-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione
CID 79929079
1,2-diphenylpyrrolidine;hydrochloride
CID 23512926
2-(1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)-N-phenyl-N-propan-2-ylacetamide
CID 24534093
(7aS)-3,3-dimethyl-2-[(1S)-1-phenylethyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1-thione
CID 101384625

Frequently Asked Questions

What is the IUPAC name of (3S,8aS)-3-[(S)-bromo(phenyl)methyl]-3-methyl-6,7,8,8a-tetrahydropyrrolo[2,1-c][1,4]oxazine-1,4-dione?
The IUPAC name of (3S,8aS)-3-[(S)-bromo(phenyl)methyl]-3-methyl-6,7,8,8a-tetrahydropyrrolo[2,1-c][1,4]oxazine-1,4-dione (CID 134934764) is (3S,8aS)-3-[(S)-bromo(phenyl)methyl]-3-methyl-6,7,8,8a-tetrahydropyrrolo[2,1-c][1,4]oxazine-1,4-dione.
What is the SMILES notation for (3S,8aS)-3-[(S)-bromo(phenyl)methyl]-3-methyl-6,7,8,8a-tetrahydropyrrolo[2,1-c][1,4]oxazine-1,4-dione?
The canonical SMILES for (3S,8aS)-3-[(S)-bromo(phenyl)methyl]-3-methyl-6,7,8,8a-tetrahydropyrrolo[2,1-c][1,4]oxazine-1,4-dione is C[C@]1([C@@H](Br)c2ccccc2)OC(=O)[C@@H]2CCCN2C1=O.
What is the InChIKey of (3S,8aS)-3-[(S)-bromo(phenyl)methyl]-3-methyl-6,7,8,8a-tetrahydropyrrolo[2,1-c][1,4]oxazine-1,4-dione?
The InChIKey is UQAYNCJXXRHODN-SLEUVZQESA-N. The full InChI is InChI=1S/C15H16BrNO3/c1-15(12(16)10-6-3-2-4-7-10)14(19)17-9-5-8-11(17)13(18)20-15/h2-4,6-7,11-12H,5,8-9H2,1H3/t11-,12-,15+/m0/s1.
What are the key properties of (3S,8aS)-3-[(S)-bromo(phenyl)methyl]-3-methyl-6,7,8,8a-tetrahydropyrrolo[2,1-c][1,4]oxazine-1,4-dione?
(3S,8aS)-3-[(S)-bromo(phenyl)methyl]-3-methyl-6,7,8,8a-tetrahydropyrrolo[2,1-c][1,4]oxazine-1,4-dione has a molecular weight of 338.20 g/mol, XLogP of 2.43, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8aS)-3-[(S)-bromo(phenyl)methyl]-3-methyl-6,7,8,8a-tetrahydropyrrolo[2,1-c][1,4]oxazine-1,4-dione is sourced from PubChem (CID 134934764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).