3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2,4,4-trimethylpentan-2-yl)propanamide

C19H30N2O3 — CID 94665297

IUPAC3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2,4,4-trimethylpentan-2-yl)propanamide
SMILESCC(C)(C)CC(C)(C)NC(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O
InChIInChI=1S/C19H30N2O3/c1-18(2,3)12-19(4,5)20-15(22)10-11-21-16(23)13-8-6-7-9-14(13)17(21)24/h6-7,13-14H,8-12H2,1-5H3,(H,20,22)/t13-,14+
InChIKeyMNVDRZGKOLTEKV-OKILXGFUSA-N
MW334.46 g/mol
LogP2.66
Rot. Bonds5

About 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2,4,4-trimethylpentan-2-yl)propanamide

3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2,4,4-trimethylpentan-2-yl)propanamide (PubChem CID 94665297) has the molecular formula C19H30N2O3 and a molecular weight of 334.46 g/mol. Its IUPAC name is 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2,4,4-trimethylpentan-2-yl)propanamide.

Molecular Properties

Compound Name3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2,4,4-trimethylpentan-2-yl)propanamide
PubChem CID94665297
Molecular FormulaC19H30N2O3
Molecular Weight334.46 g/mol
Exact Mass334.23
IUPAC Name3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2,4,4-trimethylpentan-2-yl)propanamide
SMILESCC(C)(C)CC(C)(C)NC(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O
InChIInChI=1S/C19H30N2O3/c1-18(2,3)12-19(4,5)20-15(22)10-11-21-16(23)13-8-6-7-9-14(13)17(21)24/h6-7,13-14H,8-12H2,1-5H3,(H,20,22)/t13-,14+
InChIKeyMNVDRZGKOLTEKV-OKILXGFUSA-N
XLogP2.66
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2,4,4-trimethylpentan-2-yl)propanamide?
The IUPAC name of 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2,4,4-trimethylpentan-2-yl)propanamide (CID 94665297) is 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2,4,4-trimethylpentan-2-yl)propanamide.
What is the SMILES notation for 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2,4,4-trimethylpentan-2-yl)propanamide?
The canonical SMILES for 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2,4,4-trimethylpentan-2-yl)propanamide is CC(C)(C)CC(C)(C)NC(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O.
What is the InChIKey of 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2,4,4-trimethylpentan-2-yl)propanamide?
The InChIKey is MNVDRZGKOLTEKV-OKILXGFUSA-N. The full InChI is InChI=1S/C19H30N2O3/c1-18(2,3)12-19(4,5)20-15(22)10-11-21-16(23)13-8-6-7-9-14(13)17(21)24/h6-7,13-14H,8-12H2,1-5H3,(H,20,22)/t13-,14+.
What are the key properties of 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2,4,4-trimethylpentan-2-yl)propanamide?
3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2,4,4-trimethylpentan-2-yl)propanamide has a molecular weight of 334.46 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2,4,4-trimethylpentan-2-yl)propanamide is sourced from PubChem (CID 94665297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).