ethyl 7-methyl-1,3-dioxo-2-phenyl-3a,4,5,6,7,7a-hexahydroisoindole-4-carboxylate

C18H21NO4 — CID 56688397

IUPACethyl 7-methyl-1,3-dioxo-2-phenyl-3a,4,5,6,7,7a-hexahydroisoindole-4-carboxylate
SMILESCCOC(=O)C1CCC(C)C2C(=O)N(c3ccccc3)C(=O)C12
InChIInChI=1S/C18H21NO4/c1-3-23-18(22)13-10-9-11(2)14-15(13)17(21)19(16(14)20)12-7-5-4-6-8-12/h4-8,11,13-15H,3,9-10H2,1-2H3
InChIKeyYXKFRACKYCCRLC-UHFFFAOYSA-N
MW315.37 g/mol
LogP2.40
Rot. Bonds3

About ethyl 7-methyl-1,3-dioxo-2-phenyl-3a,4,5,6,7,7a-hexahydroisoindole-4-carboxylate

ethyl 7-methyl-1,3-dioxo-2-phenyl-3a,4,5,6,7,7a-hexahydroisoindole-4-carboxylate (PubChem CID 56688397) has the molecular formula C18H21NO4 and a molecular weight of 315.37 g/mol. Its IUPAC name is ethyl 7-methyl-1,3-dioxo-2-phenyl-3a,4,5,6,7,7a-hexahydroisoindole-4-carboxylate.

Molecular Properties

Compound Nameethyl 7-methyl-1,3-dioxo-2-phenyl-3a,4,5,6,7,7a-hexahydroisoindole-4-carboxylate
PubChem CID56688397
Molecular FormulaC18H21NO4
Molecular Weight315.37 g/mol
Exact Mass315.15
IUPAC Nameethyl 7-methyl-1,3-dioxo-2-phenyl-3a,4,5,6,7,7a-hexahydroisoindole-4-carboxylate
SMILESCCOC(=O)C1CCC(C)C2C(=O)N(c3ccccc3)C(=O)C12
InChIInChI=1S/C18H21NO4/c1-3-23-18(22)13-10-9-11(2)14-15(13)17(21)19(16(14)20)12-7-5-4-6-8-12/h4-8,11,13-15H,3,9-10H2,1-2H3
InChIKeyYXKFRACKYCCRLC-UHFFFAOYSA-N
XLogP2.40
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-methyl-1,3-dioxo-2-phenyl-3a,4,5,6,7,7a-hexahydroisoindole-4-carboxylate?
The IUPAC name of ethyl 7-methyl-1,3-dioxo-2-phenyl-3a,4,5,6,7,7a-hexahydroisoindole-4-carboxylate (CID 56688397) is ethyl 7-methyl-1,3-dioxo-2-phenyl-3a,4,5,6,7,7a-hexahydroisoindole-4-carboxylate.
What is the SMILES notation for ethyl 7-methyl-1,3-dioxo-2-phenyl-3a,4,5,6,7,7a-hexahydroisoindole-4-carboxylate?
The canonical SMILES for ethyl 7-methyl-1,3-dioxo-2-phenyl-3a,4,5,6,7,7a-hexahydroisoindole-4-carboxylate is CCOC(=O)C1CCC(C)C2C(=O)N(c3ccccc3)C(=O)C12.
What is the InChIKey of ethyl 7-methyl-1,3-dioxo-2-phenyl-3a,4,5,6,7,7a-hexahydroisoindole-4-carboxylate?
The InChIKey is YXKFRACKYCCRLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO4/c1-3-23-18(22)13-10-9-11(2)14-15(13)17(21)19(16(14)20)12-7-5-4-6-8-12/h4-8,11,13-15H,3,9-10H2,1-2H3.
What are the key properties of ethyl 7-methyl-1,3-dioxo-2-phenyl-3a,4,5,6,7,7a-hexahydroisoindole-4-carboxylate?
ethyl 7-methyl-1,3-dioxo-2-phenyl-3a,4,5,6,7,7a-hexahydroisoindole-4-carboxylate has a molecular weight of 315.37 g/mol, XLogP of 2.40, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-methyl-1,3-dioxo-2-phenyl-3a,4,5,6,7,7a-hexahydroisoindole-4-carboxylate is sourced from PubChem (CID 56688397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).