(3aR,6S,7aR)-2-(2-ethoxyacetyl)-6-phenyl-3,4,5,6,7,7a-hexahydro-1H-isoindole-3a-carboxylic acid

C19H25NO4 — CID 119074565

IUPAC(3aR,6S,7aR)-2-(2-ethoxyacetyl)-6-phenyl-3,4,5,6,7,7a-hexahydro-1H-isoindole-3a-carboxylic acid
SMILESCCOCC(=O)N1C[C@@H]2C[C@@H](c3ccccc3)CC[C@]2(C(=O)O)C1
InChIInChI=1S/C19H25NO4/c1-2-24-12-17(21)20-11-16-10-15(14-6-4-3-5-7-14)8-9-19(16,13-20)18(22)23/h3-7,15-16H,2,8-13H2,1H3,(H,22,23)/t15-,16-,19-/m0/s1
InChIKeyCOADYUFIDQPAJR-BXWFABGCSA-N
MW331.41 g/mol
LogP2.52
Rot. Bonds5

About (3aR,6S,7aR)-2-(2-ethoxyacetyl)-6-phenyl-3,4,5,6,7,7a-hexahydro-1H-isoindole-3a-carboxylic acid

(3aR,6S,7aR)-2-(2-ethoxyacetyl)-6-phenyl-3,4,5,6,7,7a-hexahydro-1H-isoindole-3a-carboxylic acid (PubChem CID 119074565) has the molecular formula C19H25NO4 and a molecular weight of 331.41 g/mol. Its IUPAC name is (3aR,6S,7aR)-2-(2-ethoxyacetyl)-6-phenyl-3,4,5,6,7,7a-hexahydro-1H-isoindole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aR,6S,7aR)-2-(2-ethoxyacetyl)-6-phenyl-3,4,5,6,7,7a-hexahydro-1H-isoindole-3a-carboxylic acid
PubChem CID119074565
Molecular FormulaC19H25NO4
Molecular Weight331.41 g/mol
Exact Mass331.18
IUPAC Name(3aR,6S,7aR)-2-(2-ethoxyacetyl)-6-phenyl-3,4,5,6,7,7a-hexahydro-1H-isoindole-3a-carboxylic acid
SMILESCCOCC(=O)N1C[C@@H]2C[C@@H](c3ccccc3)CC[C@]2(C(=O)O)C1
InChIInChI=1S/C19H25NO4/c1-2-24-12-17(21)20-11-16-10-15(14-6-4-3-5-7-14)8-9-19(16,13-20)18(22)23/h3-7,15-16H,2,8-13H2,1H3,(H,22,23)/t15-,16-,19-/m0/s1
InChIKeyCOADYUFIDQPAJR-BXWFABGCSA-N
XLogP2.52
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.41
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3aR,6S,7aR)-2-(2-ethoxyacetyl)-6-phenyl-3,4,5,6,7,7a-hexahydro-1H-isoindole-3a-carboxylic acid?
The IUPAC name of (3aR,6S,7aR)-2-(2-ethoxyacetyl)-6-phenyl-3,4,5,6,7,7a-hexahydro-1H-isoindole-3a-carboxylic acid (CID 119074565) is (3aR,6S,7aR)-2-(2-ethoxyacetyl)-6-phenyl-3,4,5,6,7,7a-hexahydro-1H-isoindole-3a-carboxylic acid.
What is the SMILES notation for (3aR,6S,7aR)-2-(2-ethoxyacetyl)-6-phenyl-3,4,5,6,7,7a-hexahydro-1H-isoindole-3a-carboxylic acid?
The canonical SMILES for (3aR,6S,7aR)-2-(2-ethoxyacetyl)-6-phenyl-3,4,5,6,7,7a-hexahydro-1H-isoindole-3a-carboxylic acid is CCOCC(=O)N1C[C@@H]2C[C@@H](c3ccccc3)CC[C@]2(C(=O)O)C1.
What is the InChIKey of (3aR,6S,7aR)-2-(2-ethoxyacetyl)-6-phenyl-3,4,5,6,7,7a-hexahydro-1H-isoindole-3a-carboxylic acid?
The InChIKey is COADYUFIDQPAJR-BXWFABGCSA-N. The full InChI is InChI=1S/C19H25NO4/c1-2-24-12-17(21)20-11-16-10-15(14-6-4-3-5-7-14)8-9-19(16,13-20)18(22)23/h3-7,15-16H,2,8-13H2,1H3,(H,22,23)/t15-,16-,19-/m0/s1.
What are the key properties of (3aR,6S,7aR)-2-(2-ethoxyacetyl)-6-phenyl-3,4,5,6,7,7a-hexahydro-1H-isoindole-3a-carboxylic acid?
(3aR,6S,7aR)-2-(2-ethoxyacetyl)-6-phenyl-3,4,5,6,7,7a-hexahydro-1H-isoindole-3a-carboxylic acid has a molecular weight of 331.41 g/mol, XLogP of 2.52, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6S,7aR)-2-(2-ethoxyacetyl)-6-phenyl-3,4,5,6,7,7a-hexahydro-1H-isoindole-3a-carboxylic acid is sourced from PubChem (CID 119074565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).