propyl 4-(1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-2-benzyl-4-oxobutanoate

C22H29NO3 — CID 19769738

IUPACpropyl 4-(1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-2-benzyl-4-oxobutanoate
SMILESCCCOC(=O)C(CC(=O)N1CC2CC=CCC2C1)Cc1ccccc1
InChIInChI=1S/C22H29NO3/c1-2-12-26-22(25)20(13-17-8-4-3-5-9-17)14-21(24)23-15-18-10-6-7-11-19(18)16-23/h3-9,18-20H,2,10-16H2,1H3
InChIKeyKEAZNHHHQMEIGM-UHFFFAOYSA-N
MW355.48 g/mol
LogP3.61
Rot. Bonds7

About propyl 4-(1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-2-benzyl-4-oxobutanoate

propyl 4-(1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-2-benzyl-4-oxobutanoate (PubChem CID 19769738) has the molecular formula C22H29NO3 and a molecular weight of 355.48 g/mol. Its IUPAC name is propyl 4-(1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-2-benzyl-4-oxobutanoate.

Molecular Properties

Compound Namepropyl 4-(1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-2-benzyl-4-oxobutanoate
PubChem CID19769738
Molecular FormulaC22H29NO3
Molecular Weight355.48 g/mol
Exact Mass355.21
IUPAC Namepropyl 4-(1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-2-benzyl-4-oxobutanoate
SMILESCCCOC(=O)C(CC(=O)N1CC2CC=CCC2C1)Cc1ccccc1
InChIInChI=1S/C22H29NO3/c1-2-12-26-22(25)20(13-17-8-4-3-5-9-17)14-21(24)23-15-18-10-6-7-11-19(18)16-23/h3-9,18-20H,2,10-16H2,1H3
InChIKeyKEAZNHHHQMEIGM-UHFFFAOYSA-N
XLogP3.61
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze propyl 4-(1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-2-benzyl-4-oxobutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of propyl 4-(1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-2-benzyl-4-oxobutanoate?
The IUPAC name of propyl 4-(1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-2-benzyl-4-oxobutanoate (CID 19769738) is propyl 4-(1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-2-benzyl-4-oxobutanoate.
What is the SMILES notation for propyl 4-(1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-2-benzyl-4-oxobutanoate?
The canonical SMILES for propyl 4-(1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-2-benzyl-4-oxobutanoate is CCCOC(=O)C(CC(=O)N1CC2CC=CCC2C1)Cc1ccccc1.
What is the InChIKey of propyl 4-(1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-2-benzyl-4-oxobutanoate?
The InChIKey is KEAZNHHHQMEIGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO3/c1-2-12-26-22(25)20(13-17-8-4-3-5-9-17)14-21(24)23-15-18-10-6-7-11-19(18)16-23/h3-9,18-20H,2,10-16H2,1H3.
What are the key properties of propyl 4-(1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-2-benzyl-4-oxobutanoate?
propyl 4-(1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-2-benzyl-4-oxobutanoate has a molecular weight of 355.48 g/mol, XLogP of 3.61, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-(1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-2-benzyl-4-oxobutanoate is sourced from PubChem (CID 19769738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).