ethyl 2-[(3aS,4S,5S,7aR)-4-ethoxycarbonyl-5-methyl-1,3,3a,4,5,7a-hexahydroisoindol-2-yl]-1,3-oxazole-4-carboxylate

C18H24N2O5 — CID 154822713

IUPACethyl 2-[(3aS,4S,5S,7aR)-4-ethoxycarbonyl-5-methyl-1,3,3a,4,5,7a-hexahydroisoindol-2-yl]-1,3-oxazole-4-carboxylate
SMILESCCOC(=O)c1coc(N2C[C@@H]3[C@@H](C(=O)OCC)[C@@H](C)C=C[C@H]3C2)n1
InChIInChI=1S/C18H24N2O5/c1-4-23-16(21)14-10-25-18(19-14)20-8-12-7-6-11(3)15(13(12)9-20)17(22)24-5-2/h6-7,10-13,15H,4-5,8-9H2,1-3H3/t11-,12-,13-,15-/m0/s1
InChIKeyIGFWPGOFYVQFDO-ABHRYQDASA-N
MW348.40 g/mol
LogP2.29
Rot. Bonds5

About ethyl 2-[(3aS,4S,5S,7aR)-4-ethoxycarbonyl-5-methyl-1,3,3a,4,5,7a-hexahydroisoindol-2-yl]-1,3-oxazole-4-carboxylate

ethyl 2-[(3aS,4S,5S,7aR)-4-ethoxycarbonyl-5-methyl-1,3,3a,4,5,7a-hexahydroisoindol-2-yl]-1,3-oxazole-4-carboxylate (PubChem CID 154822713) has the molecular formula C18H24N2O5 and a molecular weight of 348.40 g/mol. Its IUPAC name is ethyl 2-[(3aS,4S,5S,7aR)-4-ethoxycarbonyl-5-methyl-1,3,3a,4,5,7a-hexahydroisoindol-2-yl]-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(3aS,4S,5S,7aR)-4-ethoxycarbonyl-5-methyl-1,3,3a,4,5,7a-hexahydroisoindol-2-yl]-1,3-oxazole-4-carboxylate
PubChem CID154822713
Molecular FormulaC18H24N2O5
Molecular Weight348.40 g/mol
Exact Mass348.17
IUPAC Nameethyl 2-[(3aS,4S,5S,7aR)-4-ethoxycarbonyl-5-methyl-1,3,3a,4,5,7a-hexahydroisoindol-2-yl]-1,3-oxazole-4-carboxylate
SMILESCCOC(=O)c1coc(N2C[C@@H]3[C@@H](C(=O)OCC)[C@@H](C)C=C[C@H]3C2)n1
InChIInChI=1S/C18H24N2O5/c1-4-23-16(21)14-10-25-18(19-14)20-8-12-7-6-11(3)15(13(12)9-20)17(22)24-5-2/h6-7,10-13,15H,4-5,8-9H2,1-3H3/t11-,12-,13-,15-/m0/s1
InChIKeyIGFWPGOFYVQFDO-ABHRYQDASA-N
XLogP2.29
TPSA81.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 2-[(3aS,4S,5S,7aR)-4-ethoxycarbonyl-5-methyl-1,3,3a,4,5,7a-hexahydroisoindol-2-yl]-1,3-oxazole-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3aS,4S,5S,7aR)-4-ethoxycarbonyl-5-methyl-1,3,3a,4,5,7a-hexahydroisoindol-2-yl]-1,3-oxazole-4-carboxylate?
The IUPAC name of ethyl 2-[(3aS,4S,5S,7aR)-4-ethoxycarbonyl-5-methyl-1,3,3a,4,5,7a-hexahydroisoindol-2-yl]-1,3-oxazole-4-carboxylate (CID 154822713) is ethyl 2-[(3aS,4S,5S,7aR)-4-ethoxycarbonyl-5-methyl-1,3,3a,4,5,7a-hexahydroisoindol-2-yl]-1,3-oxazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[(3aS,4S,5S,7aR)-4-ethoxycarbonyl-5-methyl-1,3,3a,4,5,7a-hexahydroisoindol-2-yl]-1,3-oxazole-4-carboxylate?
The canonical SMILES for ethyl 2-[(3aS,4S,5S,7aR)-4-ethoxycarbonyl-5-methyl-1,3,3a,4,5,7a-hexahydroisoindol-2-yl]-1,3-oxazole-4-carboxylate is CCOC(=O)c1coc(N2C[C@@H]3[C@@H](C(=O)OCC)[C@@H](C)C=C[C@H]3C2)n1.
What is the InChIKey of ethyl 2-[(3aS,4S,5S,7aR)-4-ethoxycarbonyl-5-methyl-1,3,3a,4,5,7a-hexahydroisoindol-2-yl]-1,3-oxazole-4-carboxylate?
The InChIKey is IGFWPGOFYVQFDO-ABHRYQDASA-N. The full InChI is InChI=1S/C18H24N2O5/c1-4-23-16(21)14-10-25-18(19-14)20-8-12-7-6-11(3)15(13(12)9-20)17(22)24-5-2/h6-7,10-13,15H,4-5,8-9H2,1-3H3/t11-,12-,13-,15-/m0/s1.
What are the key properties of ethyl 2-[(3aS,4S,5S,7aR)-4-ethoxycarbonyl-5-methyl-1,3,3a,4,5,7a-hexahydroisoindol-2-yl]-1,3-oxazole-4-carboxylate?
ethyl 2-[(3aS,4S,5S,7aR)-4-ethoxycarbonyl-5-methyl-1,3,3a,4,5,7a-hexahydroisoindol-2-yl]-1,3-oxazole-4-carboxylate has a molecular weight of 348.40 g/mol, XLogP of 2.29, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3aS,4S,5S,7aR)-4-ethoxycarbonyl-5-methyl-1,3,3a,4,5,7a-hexahydroisoindol-2-yl]-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 154822713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).