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

C10H14BrNO3 — CID 57342580

IUPAC(3R,8aR)-3-(bromomethyl)-3-ethyl-6,7,8,8a-tetrahydropyrrolo[2,1-c][1,4]oxazine-1,4-dione
SMILESCC[C@@]1(CBr)OC(=O)[C@H]2CCCN2C1=O
InChIInChI=1S/C10H14BrNO3/c1-2-10(6-11)9(14)12-5-3-4-7(12)8(13)15-10/h7H,2-6H2,1H3/t7-,10+/m1/s1
InChIKeyXFTMIHGWKOYGPC-XCBNKYQSSA-N
MW276.13 g/mol
LogP1.08
Rot. Bonds2

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

(3R,8aR)-3-(bromomethyl)-3-ethyl-6,7,8,8a-tetrahydropyrrolo[2,1-c][1,4]oxazine-1,4-dione (PubChem CID 57342580) has the molecular formula C10H14BrNO3 and a molecular weight of 276.13 g/mol. Its IUPAC name is (3R,8aR)-3-(bromomethyl)-3-ethyl-6,7,8,8a-tetrahydropyrrolo[2,1-c][1,4]oxazine-1,4-dione.

Molecular Properties

Compound Name(3R,8aR)-3-(bromomethyl)-3-ethyl-6,7,8,8a-tetrahydropyrrolo[2,1-c][1,4]oxazine-1,4-dione
PubChem CID57342580
Molecular FormulaC10H14BrNO3
Molecular Weight276.13 g/mol
Exact Mass275.02
IUPAC Name(3R,8aR)-3-(bromomethyl)-3-ethyl-6,7,8,8a-tetrahydropyrrolo[2,1-c][1,4]oxazine-1,4-dione
SMILESCC[C@@]1(CBr)OC(=O)[C@H]2CCCN2C1=O
InChIInChI=1S/C10H14BrNO3/c1-2-10(6-11)9(14)12-5-3-4-7(12)8(13)15-10/h7H,2-6H2,1H3/t7-,10+/m1/s1
InChIKeyXFTMIHGWKOYGPC-XCBNKYQSSA-N
XLogP1.08
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.13
LogP ≤ 51.08
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,8aR)-3-(bromomethyl)-3-ethyl-6,7,8,8a-tetrahydropyrrolo[2,1-c][1,4]oxazine-1,4-dione?
The IUPAC name of (3R,8aR)-3-(bromomethyl)-3-ethyl-6,7,8,8a-tetrahydropyrrolo[2,1-c][1,4]oxazine-1,4-dione (CID 57342580) is (3R,8aR)-3-(bromomethyl)-3-ethyl-6,7,8,8a-tetrahydropyrrolo[2,1-c][1,4]oxazine-1,4-dione.
What is the SMILES notation for (3R,8aR)-3-(bromomethyl)-3-ethyl-6,7,8,8a-tetrahydropyrrolo[2,1-c][1,4]oxazine-1,4-dione?
The canonical SMILES for (3R,8aR)-3-(bromomethyl)-3-ethyl-6,7,8,8a-tetrahydropyrrolo[2,1-c][1,4]oxazine-1,4-dione is CC[C@@]1(CBr)OC(=O)[C@H]2CCCN2C1=O.
What is the InChIKey of (3R,8aR)-3-(bromomethyl)-3-ethyl-6,7,8,8a-tetrahydropyrrolo[2,1-c][1,4]oxazine-1,4-dione?
The InChIKey is XFTMIHGWKOYGPC-XCBNKYQSSA-N. The full InChI is InChI=1S/C10H14BrNO3/c1-2-10(6-11)9(14)12-5-3-4-7(12)8(13)15-10/h7H,2-6H2,1H3/t7-,10+/m1/s1.
What are the key properties of (3R,8aR)-3-(bromomethyl)-3-ethyl-6,7,8,8a-tetrahydropyrrolo[2,1-c][1,4]oxazine-1,4-dione?
(3R,8aR)-3-(bromomethyl)-3-ethyl-6,7,8,8a-tetrahydropyrrolo[2,1-c][1,4]oxazine-1,4-dione has a molecular weight of 276.13 g/mol, XLogP of 1.08, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,8aR)-3-(bromomethyl)-3-ethyl-6,7,8,8a-tetrahydropyrrolo[2,1-c][1,4]oxazine-1,4-dione is sourced from PubChem (CID 57342580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).