(1S,2S,6R,7S,8S,9R)-8,9-dibromo-4-[[(2R)-oxolan-2-yl]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione

C14H17Br2NO3 — CID 98140638

IUPAC(1S,2S,6R,7S,8S,9R)-8,9-dibromo-4-[[(2R)-oxolan-2-yl]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESO=C1[C@@H]2[C@@H]3C[C@H]([C@H](Br)[C@@H]3Br)[C@@H]2C(=O)N1C[C@H]1CCCO1
InChIInChI=1S/C14H17Br2NO3/c15-11-7-4-8(12(11)16)10-9(7)13(18)17(14(10)19)5-6-2-1-3-20-6/h6-12H,1-5H2/t6-,7+,8+,9-,10+,11-,12+/m1/s1
InChIKeyASXVCDWGBDBHTH-HSBJXMDPSA-N
MW407.10 g/mol
LogP1.94
Rot. Bonds2

About (1S,2S,6R,7S,8S,9R)-8,9-dibromo-4-[[(2R)-oxolan-2-yl]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione

(1S,2S,6R,7S,8S,9R)-8,9-dibromo-4-[[(2R)-oxolan-2-yl]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione (PubChem CID 98140638) has the molecular formula C14H17Br2NO3 and a molecular weight of 407.10 g/mol. Its IUPAC name is (1S,2S,6R,7S,8S,9R)-8,9-dibromo-4-[[(2R)-oxolan-2-yl]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione.

Molecular Properties

Compound Name(1S,2S,6R,7S,8S,9R)-8,9-dibromo-4-[[(2R)-oxolan-2-yl]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
PubChem CID98140638
Molecular FormulaC14H17Br2NO3
Molecular Weight407.10 g/mol
Exact Mass404.96
IUPAC Name(1S,2S,6R,7S,8S,9R)-8,9-dibromo-4-[[(2R)-oxolan-2-yl]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESO=C1[C@@H]2[C@@H]3C[C@H]([C@H](Br)[C@@H]3Br)[C@@H]2C(=O)N1C[C@H]1CCCO1
InChIInChI=1S/C14H17Br2NO3/c15-11-7-4-8(12(11)16)10-9(7)13(18)17(14(10)19)5-6-2-1-3-20-6/h6-12H,1-5H2/t6-,7+,8+,9-,10+,11-,12+/m1/s1
InChIKeyASXVCDWGBDBHTH-HSBJXMDPSA-N
XLogP1.94
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.10
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,2S,6R,7S,8S,9R)-8,9-dibromo-4-[[(2R)-oxolan-2-yl]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione with MolForge

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Related Compounds

(2R)-2-[(1R,2S,6S,7R,8S,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-[[(2S)-oxolan-2-yl]methyl]propanamide
CID 124722386
(2R)-2-[(1S,2R,6S,7S,8R,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-[[(2S)-oxolan-2-yl]methyl]propanamide
CID 98142855
4-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)-N-(oxolan-2-ylmethyl)benzamide
CID 3343025
(3aR,7aR)-2-[[(2R)-oxolan-2-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 7127018
3-[(1S,2R,6R,7R,8R,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 40735757
3-[(1S,2S,6R,7S,8S,9R)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 98164618
1-(oxolan-2-ylmethyl)piperazine-2,6-dione
CID 64982518
(1S,2R,6S,7R,8R,9S)-4-benzyl-8,9-dibromo-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 98457395
3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylideneimidazolidin-4-one
CID 7026051
5-cyclopentyl-1-(oxolan-2-ylmethyl)-1,3-diazinane-2,4,6-trione
CID 115945681
5-amino-4-methyl-1-(oxolan-2-ylmethyl)pyridin-2-one
CID 79356056
(3aS,6aR)-2-benzyl-5-[[(2R)-oxolan-2-yl]methyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
CID 126422720

Frequently Asked Questions

What is the IUPAC name of (1S,2S,6R,7S,8S,9R)-8,9-dibromo-4-[[(2R)-oxolan-2-yl]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The IUPAC name of (1S,2S,6R,7S,8S,9R)-8,9-dibromo-4-[[(2R)-oxolan-2-yl]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione (CID 98140638) is (1S,2S,6R,7S,8S,9R)-8,9-dibromo-4-[[(2R)-oxolan-2-yl]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione.
What is the SMILES notation for (1S,2S,6R,7S,8S,9R)-8,9-dibromo-4-[[(2R)-oxolan-2-yl]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The canonical SMILES for (1S,2S,6R,7S,8S,9R)-8,9-dibromo-4-[[(2R)-oxolan-2-yl]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione is O=C1[C@@H]2[C@@H]3C[C@H]([C@H](Br)[C@@H]3Br)[C@@H]2C(=O)N1C[C@H]1CCCO1.
What is the InChIKey of (1S,2S,6R,7S,8S,9R)-8,9-dibromo-4-[[(2R)-oxolan-2-yl]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The InChIKey is ASXVCDWGBDBHTH-HSBJXMDPSA-N. The full InChI is InChI=1S/C14H17Br2NO3/c15-11-7-4-8(12(11)16)10-9(7)13(18)17(14(10)19)5-6-2-1-3-20-6/h6-12H,1-5H2/t6-,7+,8+,9-,10+,11-,12+/m1/s1.
What are the key properties of (1S,2S,6R,7S,8S,9R)-8,9-dibromo-4-[[(2R)-oxolan-2-yl]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
(1S,2S,6R,7S,8S,9R)-8,9-dibromo-4-[[(2R)-oxolan-2-yl]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione has a molecular weight of 407.10 g/mol, XLogP of 1.94, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6R,7S,8S,9R)-8,9-dibromo-4-[[(2R)-oxolan-2-yl]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione is sourced from PubChem (CID 98140638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).