(1R,6R)-6-(2,5-dioxopyrrolidin-1-yl)oxy-1-methylcyclooct-4-ene-1-carboxylic acid

C14H19NO5 — CID 163557459

IUPAC(1R,6R)-6-(2,5-dioxopyrrolidin-1-yl)oxy-1-methylcyclooct-4-ene-1-carboxylic acid
SMILESC[C@@]1(C(=O)O)CCC=C[C@H](ON2C(=O)CCC2=O)CC1
InChIInChI=1S/C14H19NO5/c1-14(13(18)19)8-3-2-4-10(7-9-14)20-15-11(16)5-6-12(15)17/h2,4,10H,3,5-9H2,1H3,(H,18,19)/t10-,14+/m0/s1
InChIKeyFOISVKOTHNPREL-IINYFYTJSA-N
MW281.31 g/mol
LogP1.66
Rot. Bonds3

About (1R,6R)-6-(2,5-dioxopyrrolidin-1-yl)oxy-1-methylcyclooct-4-ene-1-carboxylic acid

(1R,6R)-6-(2,5-dioxopyrrolidin-1-yl)oxy-1-methylcyclooct-4-ene-1-carboxylic acid (PubChem CID 163557459) has the molecular formula C14H19NO5 and a molecular weight of 281.31 g/mol. Its IUPAC name is (1R,6R)-6-(2,5-dioxopyrrolidin-1-yl)oxy-1-methylcyclooct-4-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1R,6R)-6-(2,5-dioxopyrrolidin-1-yl)oxy-1-methylcyclooct-4-ene-1-carboxylic acid
PubChem CID163557459
Molecular FormulaC14H19NO5
Molecular Weight281.31 g/mol
Exact Mass281.13
IUPAC Name(1R,6R)-6-(2,5-dioxopyrrolidin-1-yl)oxy-1-methylcyclooct-4-ene-1-carboxylic acid
SMILESC[C@@]1(C(=O)O)CCC=C[C@H](ON2C(=O)CCC2=O)CC1
InChIInChI=1S/C14H19NO5/c1-14(13(18)19)8-3-2-4-10(7-9-14)20-15-11(16)5-6-12(15)17/h2,4,10H,3,5-9H2,1H3,(H,18,19)/t10-,14+/m0/s1
InChIKeyFOISVKOTHNPREL-IINYFYTJSA-N
XLogP1.66
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1S,4Z,6S)-6-hydroxy-1-methylcyclooct-4-ene-1-carboxylic acid;bis((1S,4E,6S)-6-hydroxy-1-methylcyclooct-4-ene-1-carboxylic acid);(1R,4Z,6R)-6-hydroxy-1-methylcyclooct-4-ene-1-carboxylic acid;bis((1R,4E,6R)-6-hydroxy-1-methylcyclooct-4-ene-1-carboxylic acid)
CID 167557842
(4E)-1-methyl-6-[3-(2-methylidenehydrazinyl)-3-oxopropoxy]cyclooct-4-ene-1-carboxylic acid
CID 159358960
2-[(4E)-3-(2,5-dioxopyrrolidin-1-yl)oxycyclooct-4-en-1-yl]acetyl iodide
CID 166832268
[(1S,2E,6S)-6-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]-6-methylcyclooct-2-en-1-yl] N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]carbamate
CID 166005351
[(1S,2E,6S)-6-(2,2-dimethylpropanoyl)-6-methylcyclooct-2-en-1-yl] 2,2-dimethylpropanoate
CID 162467867
[(2E)-cyclooct-2-en-1-yl] (2,5-dioxopyrrolidin-1-yl) carbonate;[(2E)-cyclooct-2-en-1-yl] (4-nitrophenyl) carbonate;(2,5-dioxopyrrolidin-1-yl) (1R,4E)-6-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy-1-methylcyclooct-4-ene-1-carboxylate;(4-nitrophenyl) (1R,4E)-1-methyl-6-(4-nitrophenoxy)carbonyloxycyclooct-4-ene-1-carboxylate
CID 167559076
(4E)-6-[[2-(2-methoxycarbonylpyrrolidin-1-yl)-2-oxoethyl]-methylcarbamoyl]oxy-1-methylcyclooct-4-ene-1-carboxylic acid
CID 159358964
[(1S,2E)-cyclooct-2-en-1-yl] (2,5-dioxopyrrolidin-1-yl) carbonate
CID 155426799
methyl (1S,4E,6S)-6-hydroxy-1-methylcyclooct-4-ene-1-carboxylate
CID 159107949
4-chloro-1-methylcyclohexane-1-carboxylic acid
CID 12547623
4-cyclopropyl-1-methylcyclohexane-1-carboxylic acid
CID 175206014
[(1S,2E,6S)-6-methyl-6-(morpholine-4-carbonyl)cyclooct-2-en-1-yl] N-methylcarbamate
CID 158403169

Frequently Asked Questions

What is the IUPAC name of (1R,6R)-6-(2,5-dioxopyrrolidin-1-yl)oxy-1-methylcyclooct-4-ene-1-carboxylic acid?
The IUPAC name of (1R,6R)-6-(2,5-dioxopyrrolidin-1-yl)oxy-1-methylcyclooct-4-ene-1-carboxylic acid (CID 163557459) is (1R,6R)-6-(2,5-dioxopyrrolidin-1-yl)oxy-1-methylcyclooct-4-ene-1-carboxylic acid.
What is the SMILES notation for (1R,6R)-6-(2,5-dioxopyrrolidin-1-yl)oxy-1-methylcyclooct-4-ene-1-carboxylic acid?
The canonical SMILES for (1R,6R)-6-(2,5-dioxopyrrolidin-1-yl)oxy-1-methylcyclooct-4-ene-1-carboxylic acid is C[C@@]1(C(=O)O)CCC=C[C@H](ON2C(=O)CCC2=O)CC1.
What is the InChIKey of (1R,6R)-6-(2,5-dioxopyrrolidin-1-yl)oxy-1-methylcyclooct-4-ene-1-carboxylic acid?
The InChIKey is FOISVKOTHNPREL-IINYFYTJSA-N. The full InChI is InChI=1S/C14H19NO5/c1-14(13(18)19)8-3-2-4-10(7-9-14)20-15-11(16)5-6-12(15)17/h2,4,10H,3,5-9H2,1H3,(H,18,19)/t10-,14+/m0/s1.
What are the key properties of (1R,6R)-6-(2,5-dioxopyrrolidin-1-yl)oxy-1-methylcyclooct-4-ene-1-carboxylic acid?
(1R,6R)-6-(2,5-dioxopyrrolidin-1-yl)oxy-1-methylcyclooct-4-ene-1-carboxylic acid has a molecular weight of 281.31 g/mol, XLogP of 1.66, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6R)-6-(2,5-dioxopyrrolidin-1-yl)oxy-1-methylcyclooct-4-ene-1-carboxylic acid is sourced from PubChem (CID 163557459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).