(2R)-2-[(1S,2R,6S,7R,8S,9R)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]pentanedioic acid

C14H15Br2NO6 — CID 19564481

IUPAC(2R)-2-[(1S,2R,6S,7R,8S,9R)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]pentanedioic acid
SMILESO=C(O)CC[C@H](C(=O)O)N1C(=O)[C@@H]2[C@H]3C[C@H]([C@@H](Br)[C@H]3Br)[C@@H]2C1=O
InChIInChI=1S/C14H15Br2NO6/c15-10-4-3-5(11(10)16)9-8(4)12(20)17(13(9)21)6(14(22)23)1-2-7(18)19/h4-6,8-11H,1-3H2,(H,18,19)(H,22,23)/t4-,5+,6-,8-,9+,10+,11-/m1/s1
InChIKeyNRXFVCDLBRGEDJ-SHQQUPCJSA-N
MW453.08 g/mol
LogP1.08
Rot. Bonds5

About (2R)-2-[(1S,2R,6S,7R,8S,9R)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]pentanedioic acid

(2R)-2-[(1S,2R,6S,7R,8S,9R)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]pentanedioic acid (PubChem CID 19564481) has the molecular formula C14H15Br2NO6 and a molecular weight of 453.08 g/mol. Its IUPAC name is (2R)-2-[(1S,2R,6S,7R,8S,9R)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]pentanedioic acid.

Molecular Properties

Compound Name(2R)-2-[(1S,2R,6S,7R,8S,9R)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]pentanedioic acid
PubChem CID19564481
Molecular FormulaC14H15Br2NO6
Molecular Weight453.08 g/mol
Exact Mass450.93
IUPAC Name(2R)-2-[(1S,2R,6S,7R,8S,9R)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]pentanedioic acid
SMILESO=C(O)CC[C@H](C(=O)O)N1C(=O)[C@@H]2[C@H]3C[C@H]([C@@H](Br)[C@H]3Br)[C@@H]2C1=O
InChIInChI=1S/C14H15Br2NO6/c15-10-4-3-5(11(10)16)9-8(4)12(20)17(13(9)21)6(14(22)23)1-2-7(18)19/h4-6,8-11H,1-3H2,(H,18,19)(H,22,23)/t4-,5+,6-,8-,9+,10+,11-/m1/s1
InChIKeyNRXFVCDLBRGEDJ-SHQQUPCJSA-N
XLogP1.08
TPSA111.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.08
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2R)-2-[(1S,2R,6S,7R,8S,9R)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]pentanedioic acid with MolForge

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Related Compounds

(2R)-2-[(1R,2R,6S,7S,8S,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-4-methylsulfanylbutanoic acid
CID 124867686
2-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)-4-methylpentanoic acid
CID 3297141
(2R)-2-[(1S,2R,6S,7S,8R,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-phenylpropanoic acid
CID 98066064
(2R)-2-[(1S,2S,6R,7R,8R,9R)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-phenylpropanoic acid
CID 92905136
2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)pentanedioic acid
CID 60827716
2-(5-ethyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)pentanedioic acid
CID 114512304
(2R)-2-[(1R,2S,6R,7S,8R,9R)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-4-methylsulfanylbutanoate
CID 18389612
2-(4-methyl-2,6-dioxopiperidin-1-yl)pentanedioic acid
CID 62933790
2-(2,7-dioxoazepan-1-yl)pentanedioic acid
CID 60829501
2-(2,4,6-trioxo-1,3-diazinan-1-yl)pentanedioic acid
CID 144538559
(2S)-2-(2,5-dioxopyrrol-1-yl)pentanedioic acid
CID 82679809
phenyl (2R)-2-[(1S,2R,6R,7S,8S,9R)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-4-methylpentanoate
CID 98140657

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(1S,2R,6S,7R,8S,9R)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]pentanedioic acid?
The IUPAC name of (2R)-2-[(1S,2R,6S,7R,8S,9R)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]pentanedioic acid (CID 19564481) is (2R)-2-[(1S,2R,6S,7R,8S,9R)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]pentanedioic acid.
What is the SMILES notation for (2R)-2-[(1S,2R,6S,7R,8S,9R)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]pentanedioic acid?
The canonical SMILES for (2R)-2-[(1S,2R,6S,7R,8S,9R)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]pentanedioic acid is O=C(O)CC[C@H](C(=O)O)N1C(=O)[C@@H]2[C@H]3C[C@H]([C@@H](Br)[C@H]3Br)[C@@H]2C1=O.
What is the InChIKey of (2R)-2-[(1S,2R,6S,7R,8S,9R)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]pentanedioic acid?
The InChIKey is NRXFVCDLBRGEDJ-SHQQUPCJSA-N. The full InChI is InChI=1S/C14H15Br2NO6/c15-10-4-3-5(11(10)16)9-8(4)12(20)17(13(9)21)6(14(22)23)1-2-7(18)19/h4-6,8-11H,1-3H2,(H,18,19)(H,22,23)/t4-,5+,6-,8-,9+,10+,11-/m1/s1.
What are the key properties of (2R)-2-[(1S,2R,6S,7R,8S,9R)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]pentanedioic acid?
(2R)-2-[(1S,2R,6S,7R,8S,9R)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]pentanedioic acid has a molecular weight of 453.08 g/mol, XLogP of 1.08, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(1S,2R,6S,7R,8S,9R)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]pentanedioic acid is sourced from PubChem (CID 19564481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).