2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-5-methoxypentanoic acid

C14H19NO5 — CID 104962865

IUPAC2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-5-methoxypentanoic acid
SMILESCOCCCC(C(=O)O)N1C(=O)[C@H]2CC=CC[C@H]2C1=O
InChIInChI=1S/C14H19NO5/c1-20-8-4-7-11(14(18)19)15-12(16)9-5-2-3-6-10(9)13(15)17/h2-3,9-11H,4-8H2,1H3,(H,18,19)/t9-,10+,11?
InChIKeyXSUMZJGJNLRJCG-ZACCUICWSA-N
MW281.31 g/mol
LogP0.82
Rot. Bonds6

About 2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-5-methoxypentanoic acid

2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-5-methoxypentanoic acid (PubChem CID 104962865) has the molecular formula C14H19NO5 and a molecular weight of 281.31 g/mol. Its IUPAC name is 2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-5-methoxypentanoic acid.

Molecular Properties

Compound Name2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-5-methoxypentanoic acid
PubChem CID104962865
Molecular FormulaC14H19NO5
Molecular Weight281.31 g/mol
Exact Mass281.13
IUPAC Name2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-5-methoxypentanoic acid
SMILESCOCCCC(C(=O)O)N1C(=O)[C@H]2CC=CC[C@H]2C1=O
InChIInChI=1S/C14H19NO5/c1-20-8-4-7-11(14(18)19)15-12(16)9-5-2-3-6-10(9)13(15)17/h2-3,9-11H,4-8H2,1H3,(H,18,19)/t9-,10+,11?
InChIKeyXSUMZJGJNLRJCG-ZACCUICWSA-N
XLogP0.82
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-5-methoxypentanoic acid?
The IUPAC name of 2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-5-methoxypentanoic acid (CID 104962865) is 2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-5-methoxypentanoic acid.
What is the SMILES notation for 2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-5-methoxypentanoic acid?
The canonical SMILES for 2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-5-methoxypentanoic acid is COCCCC(C(=O)O)N1C(=O)[C@H]2CC=CC[C@H]2C1=O.
What is the InChIKey of 2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-5-methoxypentanoic acid?
The InChIKey is XSUMZJGJNLRJCG-ZACCUICWSA-N. The full InChI is InChI=1S/C14H19NO5/c1-20-8-4-7-11(14(18)19)15-12(16)9-5-2-3-6-10(9)13(15)17/h2-3,9-11H,4-8H2,1H3,(H,18,19)/t9-,10+,11?.
What are the key properties of 2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-5-methoxypentanoic acid?
2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-5-methoxypentanoic acid has a molecular weight of 281.31 g/mol, XLogP of 0.82, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-5-methoxypentanoic acid is sourced from PubChem (CID 104962865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).