4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-4-methylpentanoic acid

C14H21NO4 — CID 62044608

IUPAC4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-4-methylpentanoic acid
SMILESCC(C)(CCC(=O)O)N1C(=O)C2CCCCC2C1=O
InChIInChI=1S/C14H21NO4/c1-14(2,8-7-11(16)17)15-12(18)9-5-3-4-6-10(9)13(15)19/h9-10H,3-8H2,1-2H3,(H,16,17)
InChIKeyHVIPWMNLJYGKPZ-UHFFFAOYSA-N
MW267.32 g/mol
LogP1.80
Rot. Bonds4

About 4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-4-methylpentanoic acid

4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-4-methylpentanoic acid (PubChem CID 62044608) has the molecular formula C14H21NO4 and a molecular weight of 267.32 g/mol. Its IUPAC name is 4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-4-methylpentanoic acid.

Molecular Properties

Compound Name4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-4-methylpentanoic acid
PubChem CID62044608
Molecular FormulaC14H21NO4
Molecular Weight267.32 g/mol
Exact Mass267.15
IUPAC Name4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-4-methylpentanoic acid
SMILESCC(C)(CCC(=O)O)N1C(=O)C2CCCCC2C1=O
InChIInChI=1S/C14H21NO4/c1-14(2,8-7-11(16)17)15-12(18)9-5-3-4-6-10(9)13(15)19/h9-10H,3-8H2,1-2H3,(H,16,17)
InChIKeyHVIPWMNLJYGKPZ-UHFFFAOYSA-N
XLogP1.80
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.32
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-4-methylpentanoic acid?
The IUPAC name of 4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-4-methylpentanoic acid (CID 62044608) is 4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-4-methylpentanoic acid.
What is the SMILES notation for 4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-4-methylpentanoic acid?
The canonical SMILES for 4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-4-methylpentanoic acid is CC(C)(CCC(=O)O)N1C(=O)C2CCCCC2C1=O.
What is the InChIKey of 4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-4-methylpentanoic acid?
The InChIKey is HVIPWMNLJYGKPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO4/c1-14(2,8-7-11(16)17)15-12(18)9-5-3-4-6-10(9)13(15)19/h9-10H,3-8H2,1-2H3,(H,16,17).
What are the key properties of 4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-4-methylpentanoic acid?
4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-4-methylpentanoic acid has a molecular weight of 267.32 g/mol, XLogP of 1.80, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-4-methylpentanoic acid is sourced from PubChem (CID 62044608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).