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

C14H21NO4 — CID 159276090

IUPAC(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl) 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)ON1C(=O)C2CCCCC2C1=O
InChIInChI=1S/C14H21NO4/c1-4-14(2,3)13(18)19-15-11(16)9-7-5-6-8-10(9)12(15)17/h9-10H,4-8H2,1-3H3
InChIKeyIDKIGEONAMBEFI-UHFFFAOYSA-N
MW267.32 g/mol
LogP2.06
Rot. Bonds3

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

(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl) 2,2-dimethylbutanoate (PubChem CID 159276090) has the molecular formula C14H21NO4 and a molecular weight of 267.32 g/mol. Its IUPAC name is (1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl) 2,2-dimethylbutanoate.

Molecular Properties

Compound Name(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl) 2,2-dimethylbutanoate
PubChem CID159276090
Molecular FormulaC14H21NO4
Molecular Weight267.32 g/mol
Exact Mass267.15
IUPAC Name(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl) 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)ON1C(=O)C2CCCCC2C1=O
InChIInChI=1S/C14H21NO4/c1-4-14(2,3)13(18)19-15-11(16)9-7-5-6-8-10(9)12(15)17/h9-10H,4-8H2,1-3H3
InChIKeyIDKIGEONAMBEFI-UHFFFAOYSA-N
XLogP2.06
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.32
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl) 2,2-dimethylbutanoate with MolForge

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Related Compounds

[1-oxo-1-(8-oxo-7-azabicyclo[4.2.0]octan-7-yl)propan-2-yl] 2,2-dimethylbutanoate
CID 67963872
2-ethoxycarbothioyloxy-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 59305861
2-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)oxy]butan-2-yl prop-2-enoate
CID 67622892
(10-oxo-9-azatetracyclo[5.4.1.02,6.08,11]dodecan-9-yl) 2,2-dimethylbutanoate
CID 118516028
(cyclohexylsulfonylamino) 2,2-dimethylbutanoate
CID 59502986
2-[1-(2,2-dimethylbutanoyl)pyrrolidin-2-yl]cyclohexan-1-one
CID 79546679
2-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)methyl]-2-ethylbutanoic acid
CID 115430006
2-[3-(aminomethyl)pentan-3-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 63764277
(1,3-dioxo-3a,4,5,6,6a,7,8,9,9a,9b-decahydrobenzo[de]isoquinolin-2-yl) acetate
CID 22016494
(2R)-2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]butanoate
CID 11869998
cyclohexanecarboxylic acid;methyl 2,2-dimethylbutanoate
CID 91357031
(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl) 8-oxodec-9-enoate
CID 158048788

Frequently Asked Questions

What is the IUPAC name of (1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl) 2,2-dimethylbutanoate?
The IUPAC name of (1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl) 2,2-dimethylbutanoate (CID 159276090) is (1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl) 2,2-dimethylbutanoate.
What is the SMILES notation for (1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl) 2,2-dimethylbutanoate?
The canonical SMILES for (1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl) 2,2-dimethylbutanoate is CCC(C)(C)C(=O)ON1C(=O)C2CCCCC2C1=O.
What is the InChIKey of (1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl) 2,2-dimethylbutanoate?
The InChIKey is IDKIGEONAMBEFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO4/c1-4-14(2,3)13(18)19-15-11(16)9-7-5-6-8-10(9)12(15)17/h9-10H,4-8H2,1-3H3.
What are the key properties of (1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl) 2,2-dimethylbutanoate?
(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl) 2,2-dimethylbutanoate has a molecular weight of 267.32 g/mol, XLogP of 2.06, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl) 2,2-dimethylbutanoate is sourced from PubChem (CID 159276090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).