2-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)methyl]-3-methylbutanoic acid

C14H21NO4 — CID 65221705

IUPAC2-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)methyl]-3-methylbutanoic acid
SMILESCC(C)C(CN1C(=O)C2CCCCC2C1=O)C(=O)O
InChIInChI=1S/C14H21NO4/c1-8(2)11(14(18)19)7-15-12(16)9-5-3-4-6-10(9)13(15)17/h8-11H,3-7H2,1-2H3,(H,18,19)
InChIKeyGWMZGDKIUJZEGM-UHFFFAOYSA-N
MW267.32 g/mol
LogP1.52
Rot. Bonds4

About 2-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)methyl]-3-methylbutanoic acid

2-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)methyl]-3-methylbutanoic acid (PubChem CID 65221705) has the molecular formula C14H21NO4 and a molecular weight of 267.32 g/mol. Its IUPAC name is 2-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)methyl]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)methyl]-3-methylbutanoic acid
PubChem CID65221705
Molecular FormulaC14H21NO4
Molecular Weight267.32 g/mol
Exact Mass267.15
IUPAC Name2-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)methyl]-3-methylbutanoic acid
SMILESCC(C)C(CN1C(=O)C2CCCCC2C1=O)C(=O)O
InChIInChI=1S/C14H21NO4/c1-8(2)11(14(18)19)7-15-12(16)9-5-3-4-6-10(9)13(15)17/h8-11H,3-7H2,1-2H3,(H,18,19)
InChIKeyGWMZGDKIUJZEGM-UHFFFAOYSA-N
XLogP1.52
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 ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-2-[(5-methyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]butanoic acid
CID 114391616
2-[(2,4-dioxo-8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methyl]-3-methylbutanoic acid
CID 102689407
2-[(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]-4,4-dimethylpentanoic acid
CID 107472871
(2R)-2-[[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetyl]amino]-3-methylbutanoic acid
CID 119368157
2-[(2,5-dioxopyrrolidin-1-yl)methyl]-3-methylbutanoic acid
CID 65221997
3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-2-hydroxypropanamide
CID 106172344
2-[(2R)-2-aminopropyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
CID 104931620
(2R)-2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoic acid
CID 7007237
2-(3,3,3-trifluoro-2-hydroxypropyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 104704511
3-[(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]-5-methylhexanoic acid
CID 103979342
2-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)methyl]-2-ethylbutanoic acid
CID 115430006
N-(1-cyclopropylethyl)-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide
CID 22110465

Frequently Asked Questions

What is the IUPAC name of 2-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)methyl]-3-methylbutanoic acid?
The IUPAC name of 2-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)methyl]-3-methylbutanoic acid (CID 65221705) is 2-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)methyl]-3-methylbutanoic acid.
What is the SMILES notation for 2-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)methyl]-3-methylbutanoic acid?
The canonical SMILES for 2-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)methyl]-3-methylbutanoic acid is CC(C)C(CN1C(=O)C2CCCCC2C1=O)C(=O)O.
What is the InChIKey of 2-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)methyl]-3-methylbutanoic acid?
The InChIKey is GWMZGDKIUJZEGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO4/c1-8(2)11(14(18)19)7-15-12(16)9-5-3-4-6-10(9)13(15)17/h8-11H,3-7H2,1-2H3,(H,18,19).
What are the key properties of 2-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)methyl]-3-methylbutanoic acid?
2-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)methyl]-3-methylbutanoic acid has a molecular weight of 267.32 g/mol, XLogP of 1.52, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)methyl]-3-methylbutanoic acid is sourced from PubChem (CID 65221705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).