(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

C18H25BrN2O6 — CID 158559773

IUPAC(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
SMILESC=C(C)C(=O)N1CCC[C@@H]1C(=O)O.CC1(CBr)OC(=O)[C@H]2CCCN2C1=O
InChIInChI=1S/C9H12BrNO3.C9H13NO3/c1-9(5-10)8(13)11-4-2-3-6(11)7(12)14-9;1-6(2)8(11)10-5-3-4-7(10)9(12)13/h6H,2-5H2,1H3;7H,1,3-5H2,2H3,(H,12,13)/t6-,9?;7-/m11/s1
InChIKeyHQSTXPMWQIVETE-IHGMWZBESA-N
MW445.31 g/mol
LogP1.33
Rot. Bonds3

About (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

(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 (PubChem CID 158559773) has the molecular formula C18H25BrN2O6 and a molecular weight of 445.31 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID158559773
Molecular FormulaC18H25BrN2O6
Molecular Weight445.31 g/mol
Exact Mass444.09
IUPAC Name(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
SMILESC=C(C)C(=O)N1CCC[C@@H]1C(=O)O.CC1(CBr)OC(=O)[C@H]2CCCN2C1=O
InChIInChI=1S/C9H12BrNO3.C9H13NO3/c1-9(5-10)8(13)11-4-2-3-6(11)7(12)14-9;1-6(2)8(11)10-5-3-4-7(10)9(12)13/h6H,2-5H2,1H3;7H,1,3-5H2,2H3,(H,12,13)/t6-,9?;7-/m11/s1
InChIKeyHQSTXPMWQIVETE-IHGMWZBESA-N
XLogP1.33
TPSA104.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.31
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(3R,8aR)-3-(bromomethyl)-3-methyl-6,7,8,8a-tetrahydropyrrolo[2,1-c][1,4]oxazine-1,4-dione
CID 11615879
1-[(E)-2-methylpent-2-enoyl]pyrrolidine-2-carboxylic acid
CID 24696348
1-[2-(1-methylcyclohexyl)-2-oxoacetyl]pyrrolidine-2-carboxylic acid
CID 22064796
(2R)-1-(2,5-dimethylhexa-2,4-dienoyl)pyrrolidine-2-carboxylic acid
CID 141145573
(2S)-N-ethyl-1-(2-methylprop-2-enoyl)pyrrolidine-2-carboxamide
CID 14282316
(2S)-1-(2-methylsulfanylacetyl)pyrrolidine-2-carboxylic acid
CID 13208313
(2S)-1-(2,2-dimethylpyrrolidine-1-carbonyl)pyrrolidine-2-carboxylic acid
CID 63218947
1-[ethyl(2-methylprop-2-enyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 61184167
1-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-methylprop-2-en-1-one
CID 14282319
2-methyl-1-[(2S)-2-methylpyrrolidin-1-yl]prop-2-en-1-one
CID 89291831
(2R)-1-[2-(4-ethyl-2,3-dioxopiperazin-1-yl)acetyl]pyrrolidine-2-carboxylic acid
CID 119371588
1-acetylpiperidine-2-carboxylic acid;ethane
CID 144674830

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C(C)C(=O)N1CCC[C@@H]1C(=O)O.CC1(CBr)OC(=O)[C@H]2CCCN2C1=O.
What is the InChIKey of (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?
The InChIKey is HQSTXPMWQIVETE-IHGMWZBESA-N. The full InChI is InChI=1S/C9H12BrNO3.C9H13NO3/c1-9(5-10)8(13)11-4-2-3-6(11)7(12)14-9;1-6(2)8(11)10-5-3-4-7(10)9(12)13/h6H,2-5H2,1H3;7H,1,3-5H2,2H3,(H,12,13)/t6-,9?;7-/m11/s1.
What are the key properties of (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?
(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 has a molecular weight of 445.31 g/mol, XLogP of 1.33, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 158559773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).