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

C11H16BrNO3 — CID 134992842

IUPAC(3S,8aS)-3-(2-bromopropan-2-yl)-3-methyl-6,7,8,8a-tetrahydropyrrolo[2,1-c][1,4]oxazine-1,4-dione
SMILESCC(C)(Br)[C@@]1(C)OC(=O)[C@@H]2CCCN2C1=O
InChIInChI=1S/C11H16BrNO3/c1-10(2,12)11(3)9(15)13-6-4-5-7(13)8(14)16-11/h7H,4-6H2,1-3H3/t7-,11-/m0/s1
InChIKeyYAOIDRPXAYTYCM-CPCISQLKSA-N
MW290.16 g/mol
LogP1.47
Rot. Bonds1

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

(3S,8aS)-3-(2-bromopropan-2-yl)-3-methyl-6,7,8,8a-tetrahydropyrrolo[2,1-c][1,4]oxazine-1,4-dione (PubChem CID 134992842) has the molecular formula C11H16BrNO3 and a molecular weight of 290.16 g/mol. Its IUPAC name is (3S,8aS)-3-(2-bromopropan-2-yl)-3-methyl-6,7,8,8a-tetrahydropyrrolo[2,1-c][1,4]oxazine-1,4-dione.

Molecular Properties

Compound Name(3S,8aS)-3-(2-bromopropan-2-yl)-3-methyl-6,7,8,8a-tetrahydropyrrolo[2,1-c][1,4]oxazine-1,4-dione
PubChem CID134992842
Molecular FormulaC11H16BrNO3
Molecular Weight290.16 g/mol
Exact Mass289.03
IUPAC Name(3S,8aS)-3-(2-bromopropan-2-yl)-3-methyl-6,7,8,8a-tetrahydropyrrolo[2,1-c][1,4]oxazine-1,4-dione
SMILESCC(C)(Br)[C@@]1(C)OC(=O)[C@@H]2CCCN2C1=O
InChIInChI=1S/C11H16BrNO3/c1-10(2,12)11(3)9(15)13-6-4-5-7(13)8(14)16-11/h7H,4-6H2,1-3H3/t7-,11-/m0/s1
InChIKeyYAOIDRPXAYTYCM-CPCISQLKSA-N
XLogP1.47
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.16
LogP ≤ 51.47
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
(3R,8aR)-3-(bromomethyl)-3-methyl-6,7,8,8a-tetrahydropyrrolo[2,1-c][1,4]oxazine-1,4-dione
CID 11615879
(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
4-[[(3R,8aS)-3-methyl-1,4-dioxo-6,7,8,8a-tetrahydropyrrolo[2,1-c][1,4]oxazin-3-yl]methoxy]benzonitrile
CID 121248302
(8aR)-3-(bromomethyl)-3-methyl-6,7,8,8a-tetrahydropyrrolo[2,1-c][1,4]oxazine-1,4-dione;(2R)-1-(2-methylprop-2-enoyl)pyrrolidine-2-carboxylic acid
CID 158559773
6-benzyl-3-methyl-4-oxa-1,7-diazatricyclo[7.3.0.03,7]dodecane-2,5,8-trione
CID 21015002
1,1-dimethyl-5,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-3-one
CID 13068807
(8aR)-6,7,8,8a-tetrahydro-5H-[1,3]oxazolo[3,4-a]pyridine-1,3-dione
CID 98072637
6,7,8,8a-tetrahydro-5H-[1,3]oxazolo[3,4-a]pyridine-1,3-dione
CID 10773203
(5R)-6-ethylidene-1-azabicyclo[3.2.0]heptan-7-one
CID 67830163
2-(1-methylcyclopentyl)-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 79944728
(10bR)-7,7,9,9-tetramethyl-2,3,6,10b-tetrahydro-1H-pyrrolo[1,2-c]quinazoline-5,8,10-trione
CID 162888969

Frequently Asked Questions

What is the IUPAC name of (3S,8aS)-3-(2-bromopropan-2-yl)-3-methyl-6,7,8,8a-tetrahydropyrrolo[2,1-c][1,4]oxazine-1,4-dione?
The IUPAC name of (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) is (3S,8aS)-3-(2-bromopropan-2-yl)-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-(2-bromopropan-2-yl)-3-methyl-6,7,8,8a-tetrahydropyrrolo[2,1-c][1,4]oxazine-1,4-dione?
The canonical SMILES for (3S,8aS)-3-(2-bromopropan-2-yl)-3-methyl-6,7,8,8a-tetrahydropyrrolo[2,1-c][1,4]oxazine-1,4-dione is CC(C)(Br)[C@@]1(C)OC(=O)[C@@H]2CCCN2C1=O.
What is the InChIKey of (3S,8aS)-3-(2-bromopropan-2-yl)-3-methyl-6,7,8,8a-tetrahydropyrrolo[2,1-c][1,4]oxazine-1,4-dione?
The InChIKey is YAOIDRPXAYTYCM-CPCISQLKSA-N. The full InChI is InChI=1S/C11H16BrNO3/c1-10(2,12)11(3)9(15)13-6-4-5-7(13)8(14)16-11/h7H,4-6H2,1-3H3/t7-,11-/m0/s1.
What are the key properties of (3S,8aS)-3-(2-bromopropan-2-yl)-3-methyl-6,7,8,8a-tetrahydropyrrolo[2,1-c][1,4]oxazine-1,4-dione?
(3S,8aS)-3-(2-bromopropan-2-yl)-3-methyl-6,7,8,8a-tetrahydropyrrolo[2,1-c][1,4]oxazine-1,4-dione has a molecular weight of 290.16 g/mol, XLogP of 1.47, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8aS)-3-(2-bromopropan-2-yl)-3-methyl-6,7,8,8a-tetrahydropyrrolo[2,1-c][1,4]oxazine-1,4-dione is sourced from PubChem (CID 134992842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).