(4-tert-butyl-2-methylphenyl) 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate

C22H29NO4 — CID 8920627

IUPAC(4-tert-butyl-2-methylphenyl) 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
SMILESCc1cc(C(C)(C)C)ccc1OC(=O)CCN1C(=O)[C@@H]2CCCC[C@H]2C1=O
InChIInChI=1S/C22H29NO4/c1-14-13-15(22(2,3)4)9-10-18(14)27-19(24)11-12-23-20(25)16-7-5-6-8-17(16)21(23)26/h9-10,13,16-17H,5-8,11-12H2,1-4H3/t16-,17-/m1/s1
InChIKeyBJCPTHUFSYSOQK-IAGOWNOFSA-N
MW371.48 g/mol
LogP3.76
Rot. Bonds4

About (4-tert-butyl-2-methylphenyl) 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate

(4-tert-butyl-2-methylphenyl) 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate (PubChem CID 8920627) has the molecular formula C22H29NO4 and a molecular weight of 371.48 g/mol. Its IUPAC name is (4-tert-butyl-2-methylphenyl) 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate.

Molecular Properties

Compound Name(4-tert-butyl-2-methylphenyl) 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
PubChem CID8920627
Molecular FormulaC22H29NO4
Molecular Weight371.48 g/mol
Exact Mass371.21
IUPAC Name(4-tert-butyl-2-methylphenyl) 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
SMILESCc1cc(C(C)(C)C)ccc1OC(=O)CCN1C(=O)[C@@H]2CCCC[C@H]2C1=O
InChIInChI=1S/C22H29NO4/c1-14-13-15(22(2,3)4)9-10-18(14)27-19(24)11-12-23-20(25)16-7-5-6-8-17(16)21(23)26/h9-10,13,16-17H,5-8,11-12H2,1-4H3/t16-,17-/m1/s1
InChIKeyBJCPTHUFSYSOQK-IAGOWNOFSA-N
XLogP3.76
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4-tert-butyl-2-methylphenyl) 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4-tert-butyl-2-methylphenyl) 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate?
The IUPAC name of (4-tert-butyl-2-methylphenyl) 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate (CID 8920627) is (4-tert-butyl-2-methylphenyl) 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate.
What is the SMILES notation for (4-tert-butyl-2-methylphenyl) 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate?
The canonical SMILES for (4-tert-butyl-2-methylphenyl) 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate is Cc1cc(C(C)(C)C)ccc1OC(=O)CCN1C(=O)[C@@H]2CCCC[C@H]2C1=O.
What is the InChIKey of (4-tert-butyl-2-methylphenyl) 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate?
The InChIKey is BJCPTHUFSYSOQK-IAGOWNOFSA-N. The full InChI is InChI=1S/C22H29NO4/c1-14-13-15(22(2,3)4)9-10-18(14)27-19(24)11-12-23-20(25)16-7-5-6-8-17(16)21(23)26/h9-10,13,16-17H,5-8,11-12H2,1-4H3/t16-,17-/m1/s1.
What are the key properties of (4-tert-butyl-2-methylphenyl) 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate?
(4-tert-butyl-2-methylphenyl) 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate has a molecular weight of 371.48 g/mol, XLogP of 3.76, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butyl-2-methylphenyl) 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate is sourced from PubChem (CID 8920627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).