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

C16H20BrNO5 — CID 124631898

IUPAC5-[(1R,5S)-3-bromo-2-oxo-5-piperidin-1-ylcyclopent-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]2N2CCCCC2)=C(O)O1
InChIInChI=1S/C16H20BrNO5/c1-16(2)22-14(20)12(15(21)23-16)11-10(8-9(17)13(11)19)18-6-4-3-5-7-18/h8,10-11,20H,3-7H2,1-2H3/t10-,11+/m1/s1
InChIKeyWLFUMCJXRQNARP-MNOVXSKESA-N
MW386.24 g/mol
LogP2.40
Rot. Bonds2

About 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

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 (PubChem CID 124631898) has the molecular formula C16H20BrNO5 and a molecular weight of 386.24 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[(1R,5S)-3-bromo-2-oxo-5-piperidin-1-ylcyclopent-3-en-1-yl]-6-hydroxy-2,2-dimethyl-1,3-dioxin-4-one
PubChem CID124631898
Molecular FormulaC16H20BrNO5
Molecular Weight386.24 g/mol
Exact Mass385.05
IUPAC Name5-[(1R,5S)-3-bromo-2-oxo-5-piperidin-1-ylcyclopent-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]2N2CCCCC2)=C(O)O1
InChIInChI=1S/C16H20BrNO5/c1-16(2)22-14(20)12(15(21)23-16)11-10(8-9(17)13(11)19)18-6-4-3-5-7-18/h8,10-11,20H,3-7H2,1-2H3/t10-,11+/m1/s1
InChIKeyWLFUMCJXRQNARP-MNOVXSKESA-N
XLogP2.40
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.24
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)OC(=O)C([C@H]2C(=O)C(Br)=C[C@H]2N2CCCCC2)=C(O)O1.
What is the InChIKey of 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?
The InChIKey is WLFUMCJXRQNARP-MNOVXSKESA-N. The full InChI is InChI=1S/C16H20BrNO5/c1-16(2)22-14(20)12(15(21)23-16)11-10(8-9(17)13(11)19)18-6-4-3-5-7-18/h8,10-11,20H,3-7H2,1-2H3/t10-,11+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 386.24 g/mol, XLogP of 2.40, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 124631898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).