(2,7-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl)methyl 4-(methylamino)-4-oxobutanoate

C16H22N2O5 — CID 140659920

IUPAC(2,7-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl)methyl 4-(methylamino)-4-oxobutanoate
SMILESCNC(=O)CCC(=O)OCC1C=CC(C)C2C(=O)N(C)C(=O)C12
InChIInChI=1S/C16H22N2O5/c1-9-4-5-10(8-23-12(20)7-6-11(19)17-2)14-13(9)15(21)18(3)16(14)22/h4-5,9-10,13-14H,6-8H2,1-3H3,(H,17,19)
InChIKeyPOZWXWCMLWKHEU-UHFFFAOYSA-N
MW322.36 g/mol
LogP0.11
Rot. Bonds5

About (2,7-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl)methyl 4-(methylamino)-4-oxobutanoate

(2,7-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl)methyl 4-(methylamino)-4-oxobutanoate (PubChem CID 140659920) has the molecular formula C16H22N2O5 and a molecular weight of 322.36 g/mol. Its IUPAC name is (2,7-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl)methyl 4-(methylamino)-4-oxobutanoate.

Molecular Properties

Compound Name(2,7-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl)methyl 4-(methylamino)-4-oxobutanoate
PubChem CID140659920
Molecular FormulaC16H22N2O5
Molecular Weight322.36 g/mol
Exact Mass322.15
IUPAC Name(2,7-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl)methyl 4-(methylamino)-4-oxobutanoate
SMILESCNC(=O)CCC(=O)OCC1C=CC(C)C2C(=O)N(C)C(=O)C12
InChIInChI=1S/C16H22N2O5/c1-9-4-5-10(8-23-12(20)7-6-11(19)17-2)14-13(9)15(21)18(3)16(14)22/h4-5,9-10,13-14H,6-8H2,1-3H3,(H,17,19)
InChIKeyPOZWXWCMLWKHEU-UHFFFAOYSA-N
XLogP0.11
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 50.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(3aR,4S,7R,7aS)-7-methyl-1,3-dioxo-2-propyl-3a,4,7,7a-tetrahydroisoindol-4-yl]methyl acetate
CID 101722397
[(3aS,4R,7S,7aR)-7-methyl-1,3-dioxo-2-propyl-3a,4,7,7a-tetrahydroisoindol-4-yl]methyl acetate
CID 134980033
(3S)-N-[2-(Trifluoroacetylamino)ethyl]-3-(2-acetoxyethyl)-1alpha,2alpha,3alpha,6-tetrahydrophthalimide
CID 101535533
ethyl (1RS,2RS,6RS)-9-oxo-8-azabicyclo[4.3.0]non-4-ene-2-carboxylate
CID 54398625
(7-Methyl-1,3-dioxo-2-propyl-3a,4,7,7a-tetrahydroisoindol-4-yl)methyl acetate
CID 130276978
Butyl 2-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindole-4-carboxylate
CID 249926
[(3aR,4R,7S,7aS)-7-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]methyl acetate
CID 54590195
(2-Ethyl-7-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl)methyl acetate
CID 101012149

Frequently Asked Questions

What is the IUPAC name of (2,7-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl)methyl 4-(methylamino)-4-oxobutanoate?
The IUPAC name of (2,7-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl)methyl 4-(methylamino)-4-oxobutanoate (CID 140659920) is (2,7-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl)methyl 4-(methylamino)-4-oxobutanoate.
What is the SMILES notation for (2,7-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl)methyl 4-(methylamino)-4-oxobutanoate?
The canonical SMILES for (2,7-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl)methyl 4-(methylamino)-4-oxobutanoate is CNC(=O)CCC(=O)OCC1C=CC(C)C2C(=O)N(C)C(=O)C12.
What is the InChIKey of (2,7-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl)methyl 4-(methylamino)-4-oxobutanoate?
The InChIKey is POZWXWCMLWKHEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O5/c1-9-4-5-10(8-23-12(20)7-6-11(19)17-2)14-13(9)15(21)18(3)16(14)22/h4-5,9-10,13-14H,6-8H2,1-3H3,(H,17,19).
What are the key properties of (2,7-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl)methyl 4-(methylamino)-4-oxobutanoate?
(2,7-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl)methyl 4-(methylamino)-4-oxobutanoate has a molecular weight of 322.36 g/mol, XLogP of 0.11, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,7-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl)methyl 4-(methylamino)-4-oxobutanoate is sourced from PubChem (CID 140659920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).