5-[(1S,5S)-3-bromo-5-morpholin-4-yl-2-oxocyclopent-3-en-1-yl]-6-hydroxy-2,2-dimethyl-1,3-dioxin-4-one

C15H18BrNO6 — CID 124631903

IUPAC5-[(1S,5S)-3-bromo-5-morpholin-4-yl-2-oxocyclopent-3-en-1-yl]-6-hydroxy-2,2-dimethyl-1,3-dioxin-4-one
SMILESCC1(C)OC(=O)C([C@@H]2C(=O)C(Br)=C[C@H]2N2CCOCC2)=C(O)O1
InChIInChI=1S/C15H18BrNO6/c1-15(2)22-13(19)11(14(20)23-15)10-9(7-8(16)12(10)18)17-3-5-21-6-4-17/h7,9-10,19H,3-6H2,1-2H3/t9-,10-/m1/s1
InChIKeyCHYPVLXUFSJOJX-NXEZZACHSA-N
MW388.21 g/mol
LogP1.24
Rot. Bonds2

About 5-[(1S,5S)-3-bromo-5-morpholin-4-yl-2-oxocyclopent-3-en-1-yl]-6-hydroxy-2,2-dimethyl-1,3-dioxin-4-one

5-[(1S,5S)-3-bromo-5-morpholin-4-yl-2-oxocyclopent-3-en-1-yl]-6-hydroxy-2,2-dimethyl-1,3-dioxin-4-one (PubChem CID 124631903) has the molecular formula C15H18BrNO6 and a molecular weight of 388.21 g/mol. Its IUPAC name is 5-[(1S,5S)-3-bromo-5-morpholin-4-yl-2-oxocyclopent-3-en-1-yl]-6-hydroxy-2,2-dimethyl-1,3-dioxin-4-one.

Molecular Properties

Compound Name5-[(1S,5S)-3-bromo-5-morpholin-4-yl-2-oxocyclopent-3-en-1-yl]-6-hydroxy-2,2-dimethyl-1,3-dioxin-4-one
PubChem CID124631903
Molecular FormulaC15H18BrNO6
Molecular Weight388.21 g/mol
Exact Mass387.03
IUPAC Name5-[(1S,5S)-3-bromo-5-morpholin-4-yl-2-oxocyclopent-3-en-1-yl]-6-hydroxy-2,2-dimethyl-1,3-dioxin-4-one
SMILESCC1(C)OC(=O)C([C@@H]2C(=O)C(Br)=C[C@H]2N2CCOCC2)=C(O)O1
InChIInChI=1S/C15H18BrNO6/c1-15(2)22-13(19)11(14(20)23-15)10-9(7-8(16)12(10)18)17-3-5-21-6-4-17/h7,9-10,19H,3-6H2,1-2H3/t9-,10-/m1/s1
InChIKeyCHYPVLXUFSJOJX-NXEZZACHSA-N
XLogP1.24
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.21
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}

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Related Compounds

5-[(1R,5S)-3-bromo-2-oxo-5-piperidin-1-ylcyclopent-3-en-1-yl]-6-hydroxy-2,2-dimethyl-1,3-dioxin-4-one
CID 124631898
6-hydroxy-2,2-dimethyl-5-[(1S)-2-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-1-yl]-1,3-dioxin-4-one
CID 7096872
3-methyl-4-morpholin-4-ylcyclohexa-1,5-dien-1-ol
CID 174762674
2,2-dimethyl-3-morpholin-4-ylcyclobutan-1-ol
CID 114631728
2,2-dimethyl-3-morpholin-4-yl-3,4-dihydrochromen-4-ol
CID 82187161
1-[(3R,4S)-4-hydroxy-3-morpholin-4-yl-4-phenylpiperidin-1-yl]ethanone
CID 169412914
5-methyl-N-[(3R,4R)-4-morpholin-4-yloxolan-3-yl]pyrazine-2-carboxamide
CID 91787977
2,2-dimethyl-1-(3-morpholin-4-ylpyrrolidin-1-yl)propan-1-one
CID 64592238
1-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]piperidine-4-carboxylic acid
CID 168540267
2,2-dimethyl-5-[[2-(2-morpholin-4-ylethoxy)phenyl]methylidene]-1,3-dioxane-4,6-dione
CID 168599804
4-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)morpholine
CID 24995982
5-[2-(4,5-dihydro-1H-imidazol-2-yl)-1H-phthalazin-1-yl]-6-hydroxy-2,2-dimethyl-1,3-dioxin-4-one
CID 15263703

Frequently Asked Questions

What is the IUPAC name of 5-[(1S,5S)-3-bromo-5-morpholin-4-yl-2-oxocyclopent-3-en-1-yl]-6-hydroxy-2,2-dimethyl-1,3-dioxin-4-one?
The IUPAC name of 5-[(1S,5S)-3-bromo-5-morpholin-4-yl-2-oxocyclopent-3-en-1-yl]-6-hydroxy-2,2-dimethyl-1,3-dioxin-4-one (CID 124631903) is 5-[(1S,5S)-3-bromo-5-morpholin-4-yl-2-oxocyclopent-3-en-1-yl]-6-hydroxy-2,2-dimethyl-1,3-dioxin-4-one.
What is the SMILES notation for 5-[(1S,5S)-3-bromo-5-morpholin-4-yl-2-oxocyclopent-3-en-1-yl]-6-hydroxy-2,2-dimethyl-1,3-dioxin-4-one?
The canonical SMILES for 5-[(1S,5S)-3-bromo-5-morpholin-4-yl-2-oxocyclopent-3-en-1-yl]-6-hydroxy-2,2-dimethyl-1,3-dioxin-4-one is CC1(C)OC(=O)C([C@@H]2C(=O)C(Br)=C[C@H]2N2CCOCC2)=C(O)O1.
What is the InChIKey of 5-[(1S,5S)-3-bromo-5-morpholin-4-yl-2-oxocyclopent-3-en-1-yl]-6-hydroxy-2,2-dimethyl-1,3-dioxin-4-one?
The InChIKey is CHYPVLXUFSJOJX-NXEZZACHSA-N. The full InChI is InChI=1S/C15H18BrNO6/c1-15(2)22-13(19)11(14(20)23-15)10-9(7-8(16)12(10)18)17-3-5-21-6-4-17/h7,9-10,19H,3-6H2,1-2H3/t9-,10-/m1/s1.
What are the key properties of 5-[(1S,5S)-3-bromo-5-morpholin-4-yl-2-oxocyclopent-3-en-1-yl]-6-hydroxy-2,2-dimethyl-1,3-dioxin-4-one?
5-[(1S,5S)-3-bromo-5-morpholin-4-yl-2-oxocyclopent-3-en-1-yl]-6-hydroxy-2,2-dimethyl-1,3-dioxin-4-one has a molecular weight of 388.21 g/mol, XLogP of 1.24, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1S,5S)-3-bromo-5-morpholin-4-yl-2-oxocyclopent-3-en-1-yl]-6-hydroxy-2,2-dimethyl-1,3-dioxin-4-one is sourced from PubChem (CID 124631903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).